REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1aei_1_C DATA FIRST_RESID 2 DATA SEQUENCE VVQGTVKPHA SFNSREDAET LRKAMKGIGT DEKSITHILA TRSNAQRQQI DATA SEQUENCE KTDYTTLFGK HLEDELKSEL SGNYEAAALA LLRKPDEFLA EQLHAAMKGL DATA SEQUENCE GTDENALIDI LCTQSNAQIH AIKAAFKLLY KEDLEKEIIS ETSGNFQRLL DATA SEQUENCE VSMLQGGRKE DEPVNAAHAA EDAAAIYQAG EGQIGTDESR FNAVLATRSY DATA SEQUENCE PQLHQIFHEY SKISNKTILQ AIENEFSGDI KNGLLAIVKS VENRFAYFAE DATA SEQUENCE RLHHAMKGLG TSDKTLIRIL VSRSEIDLAN IKETFQAMYG KSLYEFIADD DATA SEQUENCE CSGDYKDLLL QITGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.118 176.094 0.040 0.000 1.182 2 V CA 0.000 62.326 62.300 0.043 0.000 1.235 2 V CB 0.000 31.838 31.823 0.024 0.000 1.184 3 V N 6.236 126.193 119.914 0.071 0.000 2.384 3 V HA 0.616 nan 4.120 nan 0.000 0.287 3 V C -2.125 173.994 176.094 0.041 0.000 1.020 3 V CA -0.811 61.536 62.300 0.077 0.000 0.850 3 V CB 0.928 32.897 31.823 0.243 0.000 0.987 3 V HN 0.163 8.398 8.190 0.075 0.000 0.436 4 Q N 6.839 126.634 119.800 -0.008 0.000 2.482 4 Q HA 0.428 nan 4.340 nan 0.000 0.286 4 Q C -1.715 174.269 176.000 -0.028 0.000 1.007 4 Q CA -1.661 54.137 55.803 -0.007 0.000 0.801 4 Q CB 4.186 32.917 28.738 -0.011 0.000 1.455 4 Q HN 0.339 8.834 8.270 -0.058 -0.260 0.398 5 G N -1.202 107.588 108.800 -0.017 0.000 2.510 5 G HA2 0.312 nan 3.960 nan 0.000 0.280 5 G HA3 0.312 nan 3.960 nan 0.000 0.280 5 G C -0.469 174.414 174.900 -0.028 0.000 1.386 5 G CA -0.491 44.593 45.100 -0.026 0.000 1.047 5 G HN 0.246 8.530 8.290 -0.009 0.000 0.527 6 T N -5.265 109.272 114.554 -0.028 0.000 3.069 6 T HA 0.116 nan 4.350 nan 0.000 0.252 6 T C 0.128 174.817 174.700 -0.019 0.000 1.053 6 T CA 0.064 62.152 62.100 -0.020 0.000 0.964 6 T CB 0.392 69.249 68.868 -0.019 0.000 1.005 6 T HN -0.060 8.161 8.240 -0.033 0.000 0.532 7 V N 3.872 123.770 119.914 -0.027 0.000 2.487 7 V HA 0.188 nan 4.120 nan 0.000 0.298 7 V C -1.439 174.636 176.094 -0.032 0.000 1.028 7 V CA -0.684 61.597 62.300 -0.033 0.000 0.860 7 V CB 1.135 32.928 31.823 -0.050 0.000 0.991 7 V HN -0.538 7.634 8.190 -0.030 0.000 0.427 8 K N 7.578 127.962 120.400 -0.026 0.000 2.324 8 K HA 0.469 nan 4.320 nan 0.000 0.253 8 K C -2.373 174.209 176.600 -0.030 0.000 0.932 8 K CA -3.677 52.595 56.287 -0.025 0.000 0.799 8 K CB 2.510 35.001 32.500 -0.015 0.000 1.154 8 K HN 0.212 8.450 8.250 -0.021 0.000 0.425 9 P HA -0.134 nan 4.420 nan 0.000 0.262 9 P C -1.142 176.151 177.300 -0.011 0.000 1.182 9 P CA 0.345 63.411 63.100 -0.056 0.000 0.761 9 P CB 0.496 32.156 31.700 -0.066 0.000 0.795 10 H N 6.133 125.146 119.070 -0.095 0.000 3.046 10 H HA -0.180 nan 4.556 nan 0.000 0.303 10 H C -0.605 174.753 175.328 0.050 0.000 1.002 10 H CA 1.137 57.175 56.048 -0.016 0.000 1.460 10 H CB 0.658 30.422 29.762 0.003 0.000 1.493 10 H HN -0.084 8.487 8.280 0.010 -0.285 0.559 11 A N 5.231 127.856 122.820 -0.324 0.000 2.354 11 A HA 0.043 nan 4.320 nan 0.000 0.269 11 A C -0.891 176.598 177.584 -0.159 0.000 1.109 11 A CA 0.285 52.224 52.037 -0.163 0.000 0.800 11 A CB 0.504 19.413 19.000 -0.151 0.000 1.045 11 A HN 0.176 8.022 8.150 -0.506 0.000 0.489 12 S N -1.639 114.083 115.700 0.037 0.000 3.667 12 S HA -0.373 nan 4.470 nan 0.000 0.405 12 S C -1.762 173.005 174.600 0.278 0.000 0.913 12 S CA 0.682 58.943 58.200 0.103 0.000 1.288 12 S CB -0.776 62.452 63.200 0.046 0.000 0.905 12 S HN 0.349 8.690 8.310 0.053 0.000 0.550 13 F N 0.888 120.934 119.950 0.160 0.000 2.443 13 F HA 0.150 nan 4.527 nan 0.000 0.335 13 F C -2.062 173.796 175.800 0.097 0.000 1.104 13 F CA -1.890 56.231 58.000 0.202 0.000 1.013 13 F CB 1.993 41.097 39.000 0.172 0.000 1.136 13 F HN -0.452 8.028 8.300 0.301 0.000 0.470 14 N N 6.915 125.200 118.700 -0.691 0.000 2.519 14 N HA 0.216 nan 4.740 nan 0.000 0.286 14 N C 0.108 175.149 175.510 -0.782 0.000 1.079 14 N CA -0.952 51.706 53.050 -0.654 0.000 0.878 14 N CB 1.608 39.942 38.487 -0.255 0.000 1.375 14 N HN -0.164 7.957 8.380 -0.433 0.000 0.514 15 S N 7.371 122.521 115.700 -0.916 0.000 2.383 15 S HA -0.321 nan 4.470 nan 0.000 0.227 15 S C 1.692 176.208 174.600 -0.139 0.000 1.026 15 S CA 3.680 61.642 58.200 -0.396 0.000 0.981 15 S CB 0.088 63.194 63.200 -0.156 0.000 0.818 15 S HN 0.560 8.325 8.310 -0.909 0.000 0.472 16 R N 1.266 121.676 120.500 -0.150 0.000 2.103 16 R HA -0.399 nan 4.340 nan 0.000 0.242 16 R C 1.738 178.010 176.300 -0.046 0.000 1.142 16 R CA 3.736 59.780 56.100 -0.093 0.000 0.960 16 R CB -0.150 30.086 30.300 -0.106 0.000 0.858 16 R HN -0.098 8.105 8.270 -0.193 -0.049 0.439 17 E N -1.779 118.384 120.200 -0.062 0.000 2.107 17 E HA -0.275 nan 4.350 nan 0.000 0.191 17 E C 2.326 178.946 176.600 0.033 0.000 0.982 17 E CA 2.923 59.315 56.400 -0.014 0.000 0.809 17 E CB -0.311 29.367 29.700 -0.036 0.000 0.756 17 E HN -0.721 7.774 8.360 -0.118 -0.205 0.459 18 D N -0.023 120.394 120.400 0.029 0.000 2.144 18 D HA -0.217 nan 4.640 nan 0.000 0.200 18 D C 2.260 178.653 176.300 0.156 0.000 0.978 18 D CA 3.073 57.131 54.000 0.097 0.000 0.833 18 D CB -0.541 40.346 40.800 0.145 0.000 0.961 18 D HN -0.260 8.087 8.370 -0.039 0.000 0.470 19 A N -0.282 122.644 122.820 0.176 0.000 1.898 19 A HA -0.253 nan 4.320 nan 0.000 0.216 19 A C 2.052 179.857 177.584 0.368 0.000 1.181 19 A CA 3.188 55.416 52.037 0.319 0.000 0.620 19 A CB -0.681 18.453 19.000 0.223 0.000 0.819 19 A HN 0.270 8.486 8.150 0.110 0.000 0.442 20 E N -2.876 117.467 120.200 0.240 0.000 2.077 20 E HA -0.306 nan 4.350 nan 0.000 0.193 20 E C 3.233 179.929 176.600 0.159 0.000 0.989 20 E CA 3.147 59.686 56.400 0.232 0.000 0.800 20 E CB -0.260 29.526 29.700 0.144 0.000 0.746 20 E HN -0.139 8.313 8.360 0.154 0.000 0.452 21 T N 3.864 118.498 114.554 0.133 0.000 2.746 21 T HA -0.205 nan 4.350 nan 0.000 0.267 21 T C 1.919 176.685 174.700 0.110 0.000 1.039 21 T CA 4.627 66.789 62.100 0.103 0.000 1.142 21 T CB -0.486 68.438 68.868 0.094 0.000 0.866 21 T HN -0.021 8.223 8.240 0.128 0.073 0.444 22 L N 0.763 122.080 121.223 0.156 0.000 2.056 22 L HA -0.356 nan 4.340 nan 0.000 0.207 22 L C 1.825 178.784 176.870 0.147 0.000 1.078 22 L CA 3.147 58.071 54.840 0.140 0.000 0.749 22 L CB -0.487 41.662 42.059 0.149 0.000 0.901 22 L HN -0.397 7.949 8.230 0.193 0.000 0.433 23 R N -0.767 119.864 120.500 0.218 0.000 2.083 23 R HA -0.391 nan 4.340 nan 0.000 0.237 23 R C 2.355 178.630 176.300 -0.042 0.000 1.137 23 R CA 3.227 59.330 56.100 0.006 0.000 0.951 23 R CB -0.451 29.610 30.300 -0.399 0.000 0.851 23 R HN -0.419 8.051 8.270 0.333 0.000 0.434 24 K N -1.935 118.461 120.400 -0.006 0.000 2.057 24 K HA -0.218 nan 4.320 nan 0.000 0.207 24 K C 2.367 178.974 176.600 0.011 0.000 1.049 24 K CA 2.464 58.749 56.287 -0.004 0.000 0.931 24 K CB -0.499 32.011 32.500 0.017 0.000 0.714 24 K HN -0.406 7.773 8.250 0.033 0.091 0.440 25 A N -2.813 120.026 122.820 0.031 0.000 2.070 25 A HA -0.099 nan 4.320 nan 0.000 0.220 25 A C 0.963 178.562 177.584 0.026 0.000 1.159 25 A CA 2.661 54.718 52.037 0.034 0.000 0.656 25 A CB -0.183 18.848 19.000 0.052 0.000 0.800 25 A HN 0.212 8.212 8.150 0.046 0.177 0.453 26 M N -3.917 115.693 119.600 0.015 0.000 2.421 26 M HA -0.071 nan 4.480 nan 0.000 0.258 26 M C 0.740 177.037 176.300 -0.005 0.000 1.122 26 M CA 0.169 55.474 55.300 0.008 0.000 1.078 26 M CB 1.094 33.697 32.600 0.004 0.000 1.380 26 M HN -0.724 7.430 8.290 0.015 0.144 0.499 27 K N 0.187 120.575 120.400 -0.020 0.000 2.524 27 K HA -0.139 nan 4.320 nan 0.000 0.279 27 K C 0.231 176.822 176.600 -0.015 0.000 0.993 27 K CA 1.470 57.739 56.287 -0.030 0.000 1.030 27 K CB 0.401 32.874 32.500 -0.044 0.000 0.891 27 K HN -0.584 7.654 8.250 -0.021 0.000 0.488 28 G N 3.222 112.014 108.800 -0.015 0.000 2.693 28 G HA2 -0.321 nan 3.960 nan 0.000 0.226 28 G HA3 -0.321 nan 3.960 nan 0.000 0.226 28 G C -1.498 173.400 174.900 -0.002 0.000 1.354 28 G CA -0.474 44.621 45.100 -0.008 0.000 0.873 28 G HN 0.115 8.393 8.290 -0.021 0.000 0.562 29 I N 1.676 122.246 120.570 -0.000 0.000 2.638 29 I HA 0.442 nan 4.170 nan 0.000 0.286 29 I C 1.219 177.339 176.117 0.005 0.000 1.088 29 I CA 2.569 63.871 61.300 0.003 0.000 1.397 29 I CB 0.761 38.763 38.000 0.002 0.000 1.414 29 I HN 1.038 9.247 8.210 -0.001 0.000 0.566 30 G N 6.958 115.763 108.800 0.008 0.000 2.750 30 G HA2 -0.219 nan 3.960 nan 0.000 0.228 30 G HA3 -0.219 nan 3.960 nan 0.000 0.228 30 G C -2.029 172.882 174.900 0.017 0.000 1.367 30 G CA -0.499 44.608 45.100 0.013 0.000 0.871 30 G HN 0.360 8.655 8.290 0.008 0.000 0.560 31 T N 0.310 114.879 114.554 0.025 0.000 2.885 31 T HA 0.121 nan 4.350 nan 0.000 0.322 31 T C -1.715 173.008 174.700 0.038 0.000 1.387 31 T CA -0.445 61.677 62.100 0.037 0.000 1.041 31 T CB 3.603 72.507 68.868 0.060 0.000 1.287 31 T HN -0.357 7.897 8.240 0.022 0.000 0.491 32 D N 2.561 122.988 120.400 0.044 0.000 2.485 32 D HA 0.297 nan 4.640 nan 0.000 0.229 32 D C 0.024 176.365 176.300 0.068 0.000 1.101 32 D CA -2.510 51.514 54.000 0.041 0.000 0.906 32 D CB 0.634 41.454 40.800 0.035 0.000 1.019 32 D HN 0.253 8.651 8.370 0.047 0.000 0.516 33 E N 5.333 125.571 120.200 0.064 0.000 2.150 33 E HA -0.329 nan 4.350 nan 0.000 0.193 33 E C 1.614 178.272 176.600 0.096 0.000 0.985 33 E CA 3.450 59.914 56.400 0.108 0.000 0.814 33 E CB -0.061 29.623 29.700 -0.026 0.000 0.752 33 E HN 0.058 8.440 8.360 0.037 0.000 0.466 34 K N -1.689 118.737 120.400 0.043 0.000 2.211 34 K HA -0.214 nan 4.320 nan 0.000 0.203 34 K C 2.420 179.075 176.600 0.092 0.000 1.050 34 K CA 2.507 58.821 56.287 0.046 0.000 0.945 34 K CB -0.626 31.882 32.500 0.012 0.000 0.732 34 K HN -0.333 7.997 8.250 0.029 -0.062 0.451 35 S N -0.087 115.668 115.700 0.091 0.000 2.406 35 S HA -0.153 nan 4.470 nan 0.000 0.224 35 S C 1.488 176.170 174.600 0.136 0.000 1.030 35 S CA 2.449 60.714 58.200 0.108 0.000 0.958 35 S CB -0.219 63.026 63.200 0.075 0.000 0.811 35 S HN -0.719 7.676 8.310 0.072 -0.042 0.489 36 I N 2.247 122.896 120.570 0.132 0.000 2.202 36 I HA -0.533 nan 4.170 nan 0.000 0.242 36 I C 1.183 177.381 176.117 0.135 0.000 1.091 36 I CA 4.539 65.910 61.300 0.118 0.000 1.368 36 I CB -0.015 38.059 38.000 0.123 0.000 1.058 36 I HN -0.576 7.635 8.210 0.133 0.079 0.410 37 T N 1.440 116.126 114.554 0.220 0.000 2.685 37 T HA -0.416 nan 4.350 nan 0.000 0.268 37 T C 1.912 176.688 174.700 0.127 0.000 1.034 37 T CA 5.280 67.501 62.100 0.203 0.000 1.149 37 T CB -0.731 68.257 68.868 0.200 0.000 0.860 37 T HN 0.316 8.724 8.240 0.279 0.000 0.449 38 H N 2.018 121.122 119.070 0.057 0.000 2.372 38 H HA -0.118 nan 4.556 nan 0.000 0.301 38 H C 1.547 176.882 175.328 0.011 0.000 1.065 38 H CA 3.541 59.609 56.048 0.034 0.000 1.364 38 H CB 0.027 29.807 29.762 0.031 0.000 1.406 38 H HN -0.650 7.659 8.280 0.232 0.110 0.521 39 I N -0.677 119.860 120.570 -0.054 0.000 2.202 39 I HA -0.459 nan 4.170 nan 0.000 0.242 39 I C 2.228 178.272 176.117 -0.121 0.000 1.091 39 I CA 4.062 65.296 61.300 -0.110 0.000 1.368 39 I CB 0.063 38.073 38.000 0.016 0.000 1.058 39 I HN -0.574 7.688 8.210 0.087 0.000 0.410 40 L N -1.992 119.190 121.223 -0.069 0.000 2.046 40 L HA -0.336 nan 4.340 nan 0.000 0.208 40 L C 2.016 178.829 176.870 -0.095 0.000 1.077 40 L CA 2.965 57.759 54.840 -0.077 0.000 0.747 40 L CB -0.373 41.648 42.059 -0.062 0.000 0.896 40 L HN -0.111 8.102 8.230 -0.028 0.000 0.432 41 A N -3.414 119.356 122.820 -0.083 0.000 2.067 41 A HA -0.106 nan 4.320 nan 0.000 0.217 41 A C 1.011 178.528 177.584 -0.111 0.000 1.156 41 A CA 2.506 54.496 52.037 -0.077 0.000 0.683 41 A CB -0.097 18.883 19.000 -0.034 0.000 0.808 41 A HN -0.219 7.894 8.150 -0.061 0.000 0.455 42 T N -6.766 107.675 114.554 -0.188 0.000 3.134 42 T HA 0.116 nan 4.350 nan 0.000 0.260 42 T C -0.396 174.239 174.700 -0.109 0.000 1.027 42 T CA -0.990 61.016 62.100 -0.155 0.000 0.913 42 T CB 0.006 68.729 68.868 -0.242 0.000 1.046 42 T HN -0.540 7.550 8.240 -0.250 0.000 0.553 43 R N 0.760 121.172 120.500 -0.147 0.000 2.589 43 R HA 0.452 nan 4.340 nan 0.000 0.293 43 R C -1.614 174.582 176.300 -0.173 0.000 0.963 43 R CA -2.745 53.243 56.100 -0.187 0.000 0.905 43 R CB 2.439 32.598 30.300 -0.234 0.000 1.144 43 R HN -0.826 7.284 8.270 -0.149 0.070 0.459 44 S N 1.427 117.008 115.700 -0.198 0.000 2.645 44 S HA 0.197 nan 4.470 nan 0.000 0.266 44 S C 0.948 175.451 174.600 -0.161 0.000 1.258 44 S CA -1.002 57.109 58.200 -0.148 0.000 0.990 44 S CB 1.530 64.656 63.200 -0.125 0.000 0.967 44 S HN 0.228 8.702 8.310 -0.258 -0.319 0.556 45 N N 2.036 120.664 118.700 -0.119 0.000 2.289 45 N HA -0.357 nan 4.740 nan 0.000 0.184 45 N C 1.286 176.738 175.510 -0.097 0.000 1.016 45 N CA 3.344 56.331 53.050 -0.105 0.000 0.872 45 N CB 0.004 38.440 38.487 -0.085 0.000 0.973 45 N HN 0.195 8.970 8.380 -0.101 -0.455 0.433 46 A N -1.480 121.279 122.820 -0.101 0.000 1.968 46 A HA -0.186 nan 4.320 nan 0.000 0.217 46 A C 2.070 179.588 177.584 -0.110 0.000 1.169 46 A CA 2.616 54.606 52.037 -0.079 0.000 0.638 46 A CB -0.638 18.323 19.000 -0.063 0.000 0.812 46 A HN 0.299 8.369 8.150 -0.103 0.018 0.446 47 Q N -1.400 118.242 119.800 -0.262 0.000 2.049 47 Q HA -0.350 nan 4.340 nan 0.000 0.198 47 Q C 2.623 178.489 176.000 -0.223 0.000 0.971 47 Q CA 3.208 58.685 55.803 -0.545 0.000 0.833 47 Q CB -0.066 28.000 28.738 -1.119 0.000 0.896 47 Q HN -0.472 7.551 8.270 -0.265 0.088 0.434 48 R N -1.043 119.361 120.500 -0.161 0.000 2.159 48 R HA -0.367 nan 4.340 nan 0.000 0.237 48 R C 2.817 179.119 176.300 0.004 0.000 1.131 48 R CA 3.399 59.466 56.100 -0.055 0.000 0.982 48 R CB -0.424 29.829 30.300 -0.078 0.000 0.868 48 R HN 0.140 8.289 8.270 -0.202 0.000 0.453 49 Q N -2.198 117.602 119.800 -0.000 0.000 2.245 49 Q HA -0.144 nan 4.340 nan 0.000 0.201 49 Q C 2.418 178.463 176.000 0.076 0.000 0.955 49 Q CA 2.134 57.956 55.803 0.030 0.000 0.870 49 Q CB -0.872 27.877 28.738 0.018 0.000 0.945 49 Q HN -0.244 7.891 8.270 -0.034 0.114 0.461 50 Q N 0.392 120.266 119.800 0.122 0.000 2.083 50 Q HA -0.226 nan 4.340 nan 0.000 0.198 50 Q C 2.541 178.662 176.000 0.201 0.000 0.969 50 Q CA 2.938 58.850 55.803 0.182 0.000 0.838 50 Q CB -0.009 28.913 28.738 0.307 0.000 0.900 50 Q HN -0.551 7.690 8.270 0.102 0.091 0.436 51 I N 0.641 121.367 120.570 0.260 0.000 2.151 51 I HA -0.593 nan 4.170 nan 0.000 0.243 51 I C 1.633 177.855 176.117 0.175 0.000 1.080 51 I CA 4.318 65.750 61.300 0.221 0.000 1.339 51 I CB -0.393 37.735 38.000 0.215 0.000 1.039 51 I HN 0.283 8.670 8.210 0.295 0.000 0.409 52 K N -1.678 118.801 120.400 0.131 0.000 2.152 52 K HA -0.382 nan 4.320 nan 0.000 0.206 52 K C 2.038 178.717 176.600 0.132 0.000 1.048 52 K CA 3.950 60.312 56.287 0.124 0.000 0.933 52 K CB -0.275 32.275 32.500 0.082 0.000 0.721 52 K HN -0.278 8.039 8.250 0.110 0.000 0.447 53 T N 1.686 116.300 114.554 0.100 0.000 2.978 53 T HA -0.062 nan 4.350 nan 0.000 0.262 53 T C 1.885 176.605 174.700 0.034 0.000 1.063 53 T CA 4.466 66.603 62.100 0.063 0.000 1.140 53 T CB -0.488 68.408 68.868 0.047 0.000 0.886 53 T HN -0.598 7.603 8.240 0.100 0.100 0.470 54 D N 2.653 123.079 120.400 0.044 0.000 2.234 54 D HA -0.093 nan 4.640 nan 0.000 0.205 54 D C 1.426 177.695 176.300 -0.051 0.000 0.962 54 D CA 3.396 57.380 54.000 -0.028 0.000 0.855 54 D CB -0.378 40.405 40.800 -0.028 0.000 0.951 54 D HN -0.407 8.007 8.370 0.074 0.000 0.500 55 Y N 0.570 120.862 120.300 -0.013 0.000 2.145 55 Y HA -0.424 nan 4.550 nan 0.000 0.286 55 Y C 1.589 177.489 175.900 -0.000 0.000 1.145 55 Y CA 4.822 62.961 58.100 0.065 0.000 1.148 55 Y CB 0.175 38.718 38.460 0.137 0.000 0.981 55 Y HN 0.108 8.527 8.280 0.232 0.000 0.507 56 T N 0.911 115.537 114.554 0.120 0.000 2.821 56 T HA -0.334 nan 4.350 nan 0.000 0.267 56 T C 2.383 177.000 174.700 -0.137 0.000 1.046 56 T CA 4.759 66.829 62.100 -0.050 0.000 1.139 56 T CB -0.515 68.237 68.868 -0.193 0.000 0.871 56 T HN -0.444 7.901 8.240 0.175 0.000 0.454 57 T N 4.195 118.662 114.554 -0.146 0.000 2.904 57 T HA -0.126 nan 4.350 nan 0.000 0.267 57 T C 1.557 176.084 174.700 -0.288 0.000 1.059 57 T CA 3.457 65.454 62.100 -0.172 0.000 1.137 57 T CB -0.545 68.246 68.868 -0.129 0.000 0.879 57 T HN -0.352 7.825 8.240 -0.106 0.000 0.467 58 L N -0.684 120.238 121.223 -0.502 0.000 2.005 58 L HA -0.233 nan 4.340 nan 0.000 0.207 58 L C 1.479 177.807 176.870 -0.903 0.000 1.072 58 L CA 3.170 57.487 54.840 -0.871 0.000 0.744 58 L CB 0.459 41.632 42.059 -1.477 0.000 0.895 58 L HN 0.113 8.061 8.230 -0.470 0.000 0.433 59 F N -5.842 113.932 119.950 -0.293 0.000 2.678 59 F HA 0.157 nan 4.527 nan 0.000 0.305 59 F C 0.755 176.468 175.800 -0.145 0.000 1.090 59 F CA -0.929 56.915 58.000 -0.261 0.000 1.272 59 F CB 0.281 39.012 39.000 -0.449 0.000 1.060 59 F HN -0.054 7.837 8.300 -0.682 0.000 0.576 60 G N -0.951 107.839 108.800 -0.017 0.000 2.198 60 G HA2 -0.387 nan 3.960 nan 0.000 0.260 60 G HA3 -0.387 nan 3.960 nan 0.000 0.260 60 G C -1.001 173.905 174.900 0.011 0.000 1.025 60 G CA 0.623 45.710 45.100 -0.020 0.000 0.769 60 G HN -0.201 7.935 8.290 -0.105 0.091 0.507 61 K N -1.278 119.157 120.400 0.057 0.000 2.508 61 K HA 0.200 nan 4.320 nan 0.000 0.260 61 K C -1.626 175.054 176.600 0.133 0.000 0.949 61 K CA -1.297 55.061 56.287 0.119 0.000 0.834 61 K CB 2.971 35.587 32.500 0.194 0.000 1.365 61 K HN -0.583 7.696 8.250 0.088 0.024 0.437 62 H N 0.291 119.459 119.070 0.164 0.000 2.481 62 H HA 0.175 nan 4.556 nan 0.000 0.339 62 H C 0.709 176.057 175.328 0.033 0.000 1.131 62 H CA 0.077 56.205 56.048 0.133 0.000 1.301 62 H CB 1.484 31.278 29.762 0.053 0.000 1.476 62 H HN 0.111 8.746 8.280 0.348 -0.146 0.529 63 L N 2.522 123.740 121.223 -0.007 0.000 2.127 63 L HA -0.408 nan 4.340 nan 0.000 0.211 63 L C 1.059 177.814 176.870 -0.191 0.000 1.089 63 L CA 3.866 58.463 54.840 -0.405 0.000 0.757 63 L CB -0.013 41.796 42.059 -0.417 0.000 0.899 63 L HN 0.614 8.904 8.230 0.100 0.000 0.434 64 E N -1.380 118.787 120.200 -0.055 0.000 2.077 64 E HA -0.407 nan 4.350 nan 0.000 0.193 64 E C 1.975 178.551 176.600 -0.040 0.000 0.989 64 E CA 4.136 60.505 56.400 -0.053 0.000 0.800 64 E CB -1.073 28.606 29.700 -0.035 0.000 0.746 64 E HN 0.306 8.666 8.360 0.013 0.007 0.452 65 D N -2.683 117.721 120.400 0.007 0.000 2.219 65 D HA -0.225 nan 4.640 nan 0.000 0.205 65 D C 2.388 178.690 176.300 0.003 0.000 0.970 65 D CA 3.169 57.180 54.000 0.018 0.000 0.851 65 D CB -0.784 40.057 40.800 0.068 0.000 0.943 65 D HN 0.080 8.484 8.370 0.056 0.000 0.488 66 E N 0.061 120.250 120.200 -0.018 0.000 2.047 66 E HA -0.223 nan 4.350 nan 0.000 0.191 66 E C 2.616 179.177 176.600 -0.064 0.000 0.987 66 E CA 2.567 58.944 56.400 -0.040 0.000 0.799 66 E CB 0.012 29.652 29.700 -0.099 0.000 0.752 66 E HN -0.689 7.639 8.360 -0.022 0.019 0.449 67 L N -1.120 120.042 121.223 -0.101 0.000 2.046 67 L HA -0.377 nan 4.340 nan 0.000 0.208 67 L C 2.070 178.900 176.870 -0.066 0.000 1.077 67 L CA 3.144 57.927 54.840 -0.096 0.000 0.747 67 L CB -0.590 41.389 42.059 -0.133 0.000 0.896 67 L HN 0.191 8.342 8.230 -0.133 0.000 0.432 68 K N -1.343 119.027 120.400 -0.050 0.000 2.209 68 K HA -0.305 nan 4.320 nan 0.000 0.204 68 K C 1.764 178.353 176.600 -0.018 0.000 1.048 68 K CA 3.063 59.330 56.287 -0.034 0.000 0.940 68 K CB -0.227 32.258 32.500 -0.025 0.000 0.729 68 K HN -0.118 8.101 8.250 -0.051 0.000 0.451 69 S N -1.872 113.820 115.700 -0.014 0.000 2.388 69 S HA -0.091 nan 4.470 nan 0.000 0.223 69 S C 1.569 176.169 174.600 0.000 0.000 1.034 69 S CA 2.573 60.771 58.200 -0.003 0.000 0.963 69 S CB 0.293 63.495 63.200 0.003 0.000 0.827 69 S HN -0.551 7.734 8.310 -0.017 0.014 0.481 70 E N 0.494 120.692 120.200 -0.003 0.000 2.216 70 E HA -0.035 nan 4.350 nan 0.000 0.192 70 E C 0.216 176.833 176.600 0.029 0.000 0.988 70 E CA 1.587 57.994 56.400 0.012 0.000 0.834 70 E CB 0.887 30.592 29.700 0.008 0.000 0.772 70 E HN -0.644 7.707 8.360 -0.015 0.000 0.479 71 L N -1.844 119.386 121.223 0.012 0.000 2.365 71 L HA 0.172 nan 4.340 nan 0.000 0.267 71 L C -0.879 176.006 176.870 0.025 0.000 1.033 71 L CA -0.686 54.176 54.840 0.037 0.000 0.802 71 L CB 1.420 43.459 42.059 -0.034 0.000 1.267 71 L HN -0.026 8.092 8.230 -0.014 0.103 0.457 72 S N -1.078 114.652 115.700 0.051 0.000 2.588 72 S HA 0.151 nan 4.470 nan 0.000 0.275 72 S C 0.262 174.873 174.600 0.018 0.000 1.130 72 S CA -0.507 57.708 58.200 0.025 0.000 0.855 72 S CB 3.290 66.506 63.200 0.027 0.000 1.116 72 S HN -0.050 8.323 8.310 0.106 0.000 0.472 73 G N 3.727 112.517 108.800 -0.016 0.000 2.627 73 G HA2 -0.501 nan 3.960 nan 0.000 0.312 73 G HA3 -0.501 nan 3.960 nan 0.000 0.312 73 G C 0.433 175.271 174.900 -0.103 0.000 1.299 73 G CA 1.441 46.510 45.100 -0.052 0.000 0.989 73 G HN 0.544 8.824 8.290 -0.016 0.000 0.547 74 N N 1.868 120.438 118.700 -0.216 0.000 2.331 74 N HA -0.112 nan 4.740 nan 0.000 0.180 74 N C 1.725 177.070 175.510 -0.274 0.000 1.019 74 N CA 2.245 55.027 53.050 -0.447 0.000 0.881 74 N CB -0.282 37.529 38.487 -1.128 0.000 0.972 74 N HN 0.222 8.477 8.380 -0.209 0.000 0.435 75 Y N 1.279 121.474 120.300 -0.174 0.000 2.200 75 Y HA -0.343 nan 4.550 nan 0.000 0.290 75 Y C 1.431 177.325 175.900 -0.011 0.000 1.137 75 Y CA 2.340 60.444 58.100 0.006 0.000 1.163 75 Y CB -0.003 38.477 38.460 0.034 0.000 0.988 75 Y HN -0.366 7.955 8.280 0.069 0.000 0.518 76 E N -0.337 119.793 120.200 -0.116 0.000 2.031 76 E HA -0.526 nan 4.350 nan 0.000 0.193 76 E C 1.956 178.475 176.600 -0.136 0.000 0.994 76 E CA 3.268 59.565 56.400 -0.170 0.000 0.800 76 E CB -0.127 29.524 29.700 -0.081 0.000 0.752 76 E HN -0.474 7.883 8.360 -0.006 0.000 0.447 77 A N -1.141 121.629 122.820 -0.084 0.000 1.883 77 A HA -0.309 nan 4.320 nan 0.000 0.217 77 A C 2.078 179.655 177.584 -0.012 0.000 1.186 77 A CA 3.140 55.155 52.037 -0.037 0.000 0.624 77 A CB -0.893 18.084 19.000 -0.040 0.000 0.822 77 A HN -0.309 7.790 8.150 -0.084 0.000 0.444 78 A N -2.435 120.388 122.820 0.005 0.000 1.902 78 A HA -0.306 nan 4.320 nan 0.000 0.217 78 A C 1.900 179.443 177.584 -0.067 0.000 1.181 78 A CA 2.836 54.903 52.037 0.050 0.000 0.623 78 A CB -0.625 18.509 19.000 0.223 0.000 0.818 78 A HN 0.193 8.337 8.150 -0.010 0.000 0.443 79 A N -0.951 121.758 122.820 -0.186 0.000 1.873 79 A HA -0.219 nan 4.320 nan 0.000 0.215 79 A C 2.204 179.679 177.584 -0.182 0.000 1.186 79 A CA 2.843 54.727 52.037 -0.256 0.000 0.616 79 A CB -0.509 18.210 19.000 -0.468 0.000 0.823 79 A HN -0.071 7.939 8.150 -0.234 0.000 0.442 80 L N -2.257 118.877 121.223 -0.147 0.000 2.083 80 L HA -0.298 nan 4.340 nan 0.000 0.209 80 L C 2.794 179.607 176.870 -0.095 0.000 1.083 80 L CA 2.053 56.833 54.840 -0.099 0.000 0.752 80 L CB -1.069 40.954 42.059 -0.060 0.000 0.899 80 L HN 0.093 8.230 8.230 -0.155 0.000 0.433 81 A N 0.116 122.871 122.820 -0.108 0.000 1.917 81 A HA -0.290 nan 4.320 nan 0.000 0.219 81 A C 2.483 179.774 177.584 -0.488 0.000 1.182 81 A CA 2.959 54.822 52.037 -0.291 0.000 0.633 81 A CB -0.784 18.069 19.000 -0.246 0.000 0.819 81 A HN -0.166 7.943 8.150 -0.069 0.000 0.448 82 L N -2.934 118.107 121.223 -0.304 0.000 2.265 82 L HA -0.208 nan 4.340 nan 0.000 0.215 82 L C 1.202 177.956 176.870 -0.193 0.000 1.117 82 L CA 2.676 57.366 54.840 -0.250 0.000 0.782 82 L CB 0.019 41.974 42.059 -0.172 0.000 0.914 82 L HN -0.465 7.630 8.230 -0.225 0.000 0.441 83 L N -4.036 117.092 121.223 -0.157 0.000 2.529 83 L HA -0.073 nan 4.340 nan 0.000 0.223 83 L C -0.019 176.800 176.870 -0.085 0.000 1.113 83 L CA -0.152 54.624 54.840 -0.106 0.000 0.861 83 L CB -0.114 41.892 42.059 -0.088 0.000 1.012 83 L HN -0.770 7.214 8.230 -0.161 0.149 0.461 84 R N -0.904 119.535 120.500 -0.101 0.000 2.539 84 R HA -0.005 nan 4.340 nan 0.000 0.275 84 R C -0.444 175.841 176.300 -0.025 0.000 1.077 84 R CA -1.278 54.805 56.100 -0.029 0.000 1.097 84 R CB 0.177 30.512 30.300 0.057 0.000 1.018 84 R HN -0.849 7.264 8.270 -0.175 0.052 0.483 85 K N 2.940 123.346 120.400 0.009 0.000 2.382 85 K HA 0.119 nan 4.320 nan 0.000 0.275 85 K C -0.455 176.180 176.600 0.057 0.000 1.009 85 K CA -0.786 55.510 56.287 0.015 0.000 0.970 85 K CB 0.600 33.109 32.500 0.015 0.000 0.934 85 K HN -0.491 7.951 8.250 0.016 -0.183 0.479 86 P HA -0.272 nan 4.420 nan 0.000 0.215 86 P C 0.210 177.608 177.300 0.164 0.000 1.153 86 P CA 2.664 65.828 63.100 0.107 0.000 0.853 86 P CB 0.055 31.793 31.700 0.063 0.000 0.788 87 D N -3.310 117.157 120.400 0.111 0.000 2.117 87 D HA -0.347 nan 4.640 nan 0.000 0.197 87 D C 2.003 178.372 176.300 0.114 0.000 0.987 87 D CA 3.070 57.132 54.000 0.103 0.000 0.829 87 D CB -1.514 39.329 40.800 0.072 0.000 0.961 87 D HN 0.429 8.848 8.370 0.082 0.000 0.460 88 E N 0.231 120.493 120.200 0.105 0.000 2.072 88 E HA -0.260 nan 4.350 nan 0.000 0.191 88 E C 2.362 179.052 176.600 0.150 0.000 0.985 88 E CA 2.350 58.799 56.400 0.081 0.000 0.801 88 E CB -0.202 29.524 29.700 0.043 0.000 0.750 88 E HN -0.836 7.580 8.360 0.092 0.000 0.452 89 F N 1.425 121.393 119.950 0.031 0.000 2.134 89 F HA -0.312 nan 4.527 nan 0.000 0.299 89 F C 1.178 177.027 175.800 0.082 0.000 1.097 89 F CA 3.280 61.308 58.000 0.046 0.000 1.264 89 F CB 0.149 39.167 39.000 0.029 0.000 1.001 89 F HN -0.198 8.281 8.300 0.299 0.000 0.479 90 L N -1.819 119.410 121.223 0.010 0.000 2.056 90 L HA -0.477 nan 4.340 nan 0.000 0.207 90 L C 1.805 178.701 176.870 0.044 0.000 1.078 90 L CA 2.994 57.797 54.840 -0.061 0.000 0.749 90 L CB -0.624 41.463 42.059 0.047 0.000 0.901 90 L HN -0.552 7.784 8.230 0.177 0.000 0.433 91 A N -1.395 121.514 122.820 0.148 0.000 1.948 91 A HA -0.436 nan 4.320 nan 0.000 0.220 91 A C 1.918 179.721 177.584 0.365 0.000 1.177 91 A CA 3.320 55.546 52.037 0.316 0.000 0.636 91 A CB -1.113 18.048 19.000 0.269 0.000 0.815 91 A HN 0.146 8.376 8.150 0.133 0.000 0.449 92 E N -1.814 118.512 120.200 0.211 0.000 2.072 92 E HA -0.339 nan 4.350 nan 0.000 0.190 92 E C 2.249 178.918 176.600 0.114 0.000 0.982 92 E CA 3.041 59.574 56.400 0.222 0.000 0.803 92 E CB -0.068 29.716 29.700 0.140 0.000 0.755 92 E HN -0.086 8.238 8.360 0.125 0.112 0.453 93 Q N -0.746 119.011 119.800 -0.071 0.000 2.096 93 Q HA -0.303 nan 4.340 nan 0.000 0.204 93 Q C 2.979 178.988 176.000 0.014 0.000 0.982 93 Q CA 2.556 58.294 55.803 -0.108 0.000 0.850 93 Q CB -0.440 28.145 28.738 -0.255 0.000 0.901 93 Q HN -0.211 7.943 8.270 -0.193 0.000 0.422 94 L N -2.223 119.052 121.223 0.087 0.000 2.079 94 L HA -0.400 nan 4.340 nan 0.000 0.210 94 L C 1.737 178.704 176.870 0.160 0.000 1.081 94 L CA 3.505 58.415 54.840 0.118 0.000 0.752 94 L CB -0.711 41.439 42.059 0.152 0.000 0.896 94 L HN 0.120 8.406 8.230 0.094 0.000 0.433 95 H N -0.455 118.684 119.070 0.114 0.000 2.293 95 H HA -0.340 nan 4.556 nan 0.000 0.300 95 H C 1.374 176.665 175.328 -0.061 0.000 1.082 95 H CA 4.037 60.065 56.048 -0.034 0.000 1.308 95 H CB -0.088 29.446 29.762 -0.379 0.000 1.375 95 H HN -0.798 7.609 8.280 0.361 0.090 0.495 96 A N -1.487 121.343 122.820 0.017 0.000 1.940 96 A HA -0.350 nan 4.320 nan 0.000 0.219 96 A C 1.643 179.193 177.584 -0.057 0.000 1.176 96 A CA 2.826 54.843 52.037 -0.034 0.000 0.631 96 A CB -0.917 18.096 19.000 0.022 0.000 0.814 96 A HN -0.049 8.180 8.150 0.131 0.000 0.446 97 A N -2.720 120.084 122.820 -0.026 0.000 1.930 97 A HA -0.222 nan 4.320 nan 0.000 0.217 97 A C 2.205 179.768 177.584 -0.036 0.000 1.175 97 A CA 2.504 54.532 52.037 -0.016 0.000 0.627 97 A CB -0.043 18.964 19.000 0.012 0.000 0.815 97 A HN -0.333 7.735 8.150 0.000 0.083 0.443 98 M N -2.713 116.847 119.600 -0.067 0.000 2.216 98 M HA -0.151 nan 4.480 nan 0.000 0.264 98 M C 2.171 178.395 176.300 -0.126 0.000 1.080 98 M CA 3.275 58.525 55.300 -0.082 0.000 1.153 98 M CB 0.783 33.333 32.600 -0.084 0.000 1.356 98 M HN -0.442 7.808 8.290 -0.068 0.000 0.432 99 K N -1.590 118.667 120.400 -0.237 0.000 2.994 99 K HA 0.098 nan 4.320 nan 0.000 0.231 99 K C 0.103 176.596 176.600 -0.179 0.000 1.174 99 K CA -1.329 54.807 56.287 -0.252 0.000 1.221 99 K CB -2.040 30.178 32.500 -0.470 0.000 1.166 99 K HN -0.106 7.962 8.250 -0.303 0.000 0.453 100 G N -1.352 107.379 108.800 -0.114 0.000 2.990 100 G HA2 0.197 nan 3.960 nan 0.000 0.208 100 G HA3 0.197 nan 3.960 nan 0.000 0.208 100 G C -1.024 173.847 174.900 -0.049 0.000 1.334 100 G CA -1.338 43.718 45.100 -0.073 0.000 1.024 100 G HN -0.434 7.717 8.290 -0.099 0.079 0.574 101 L N 2.217 123.420 121.223 -0.034 0.000 2.363 101 L HA -0.105 nan 4.340 nan 0.000 0.286 101 L C 0.169 177.026 176.870 -0.022 0.000 1.106 101 L CA 0.452 55.277 54.840 -0.024 0.000 0.859 101 L CB -0.690 41.358 42.059 -0.018 0.000 1.223 101 L HN 0.142 8.353 8.230 -0.032 0.000 0.446 102 G N 4.197 112.984 108.800 -0.021 0.000 2.548 102 G HA2 -0.149 nan 3.960 nan 0.000 0.208 102 G HA3 -0.149 nan 3.960 nan 0.000 0.208 102 G C -2.065 172.826 174.900 -0.015 0.000 1.308 102 G CA -0.796 44.295 45.100 -0.016 0.000 0.924 102 G HN -0.147 8.130 8.290 -0.022 0.000 0.540 103 T N 1.222 115.772 114.554 -0.006 0.000 2.933 103 T HA 0.248 nan 4.350 nan 0.000 0.305 103 T C -1.684 173.022 174.700 0.010 0.000 1.092 103 T CA -0.159 61.945 62.100 0.007 0.000 1.008 103 T CB 3.075 71.963 68.868 0.033 0.000 1.102 103 T HN 0.077 8.313 8.240 -0.007 0.000 0.469 104 D N 4.137 124.548 120.400 0.019 0.000 2.499 104 D HA 0.259 nan 4.640 nan 0.000 0.225 104 D C 0.325 176.658 176.300 0.055 0.000 1.124 104 D CA -2.512 51.503 54.000 0.025 0.000 0.938 104 D CB 0.339 41.154 40.800 0.025 0.000 1.014 104 D HN 0.018 8.286 8.370 0.015 0.111 0.517 105 E N 4.259 124.489 120.200 0.049 0.000 2.097 105 E HA -0.446 nan 4.350 nan 0.000 0.196 105 E C 1.836 178.508 176.600 0.121 0.000 1.000 105 E CA 3.656 60.105 56.400 0.083 0.000 0.804 105 E CB -0.096 29.562 29.700 -0.070 0.000 0.740 105 E HN -0.224 8.119 8.360 0.017 0.027 0.454 106 N N -1.531 117.209 118.700 0.068 0.000 2.331 106 N HA -0.173 nan 4.740 nan 0.000 0.180 106 N C 1.510 177.090 175.510 0.117 0.000 1.019 106 N CA 2.028 55.131 53.050 0.088 0.000 0.881 106 N CB 0.202 38.723 38.487 0.056 0.000 0.972 106 N HN -0.364 8.084 8.380 0.038 -0.045 0.435 107 A N 0.703 123.581 122.820 0.097 0.000 1.929 107 A HA -0.150 nan 4.320 nan 0.000 0.216 107 A C 1.581 179.225 177.584 0.100 0.000 1.176 107 A CA 2.816 54.909 52.037 0.093 0.000 0.628 107 A CB -0.529 18.503 19.000 0.054 0.000 0.816 107 A HN -0.498 7.822 8.150 0.077 -0.124 0.444 108 L N -2.316 118.969 121.223 0.105 0.000 2.141 108 L HA -0.369 nan 4.340 nan 0.000 0.209 108 L C 2.286 179.213 176.870 0.095 0.000 1.094 108 L CA 2.907 57.796 54.840 0.082 0.000 0.763 108 L CB -0.332 41.777 42.059 0.083 0.000 0.908 108 L HN -0.725 7.573 8.230 0.115 0.000 0.437 109 I N -0.156 120.513 120.570 0.165 0.000 2.193 109 I HA -0.573 nan 4.170 nan 0.000 0.240 109 I C 1.862 178.062 176.117 0.139 0.000 1.084 109 I CA 4.263 65.655 61.300 0.153 0.000 1.365 109 I CB -0.387 37.732 38.000 0.197 0.000 1.064 109 I HN -0.353 7.976 8.210 0.198 0.000 0.410 110 D N 0.504 121.036 120.400 0.218 0.000 2.133 110 D HA -0.359 nan 4.640 nan 0.000 0.192 110 D C 2.522 178.970 176.300 0.246 0.000 1.001 110 D CA 3.757 57.944 54.000 0.312 0.000 0.844 110 D CB -0.364 40.649 40.800 0.355 0.000 0.944 110 D HN -0.581 7.921 8.370 0.221 0.000 0.447 111 I N -2.885 117.780 120.570 0.159 0.000 2.480 111 I HA -0.248 nan 4.170 nan 0.000 0.251 111 I C 1.816 177.970 176.117 0.061 0.000 1.124 111 I CA 3.267 64.635 61.300 0.114 0.000 1.444 111 I CB 0.428 38.471 38.000 0.072 0.000 1.098 111 I HN -0.415 7.878 8.210 0.139 0.000 0.428 112 L N -2.523 118.714 121.223 0.022 0.000 2.357 112 L HA 0.086 nan 4.340 nan 0.000 0.211 112 L C 1.485 178.338 176.870 -0.030 0.000 1.075 112 L CA 1.925 56.751 54.840 -0.024 0.000 0.830 112 L CB 1.006 43.023 42.059 -0.069 0.000 0.996 112 L HN -0.417 7.832 8.230 0.032 0.000 0.467 113 C N -2.984 116.302 119.300 -0.024 0.000 2.562 113 C HA -0.042 nan 4.460 nan 0.000 0.266 113 C C -0.057 174.901 174.990 -0.054 0.000 1.382 113 C CA 1.807 60.796 59.018 -0.047 0.000 1.742 113 C CB -1.243 26.457 27.740 -0.067 0.000 1.812 113 C HN -0.496 7.732 8.230 -0.004 0.000 0.559 114 T N -6.382 108.157 114.554 -0.025 0.000 3.132 114 T HA 0.099 nan 4.350 nan 0.000 0.274 114 T C -0.154 174.592 174.700 0.076 0.000 1.011 114 T CA -0.707 61.391 62.100 -0.002 0.000 0.899 114 T CB 0.156 69.004 68.868 -0.034 0.000 1.089 114 T HN -0.414 7.790 8.240 0.011 0.043 0.543 115 Q N 1.449 121.269 119.800 0.032 0.000 2.226 115 Q HA 0.386 nan 4.340 nan 0.000 0.256 115 Q C -0.998 174.958 176.000 -0.074 0.000 0.962 115 Q CA -1.772 54.032 55.803 0.003 0.000 0.887 115 Q CB 2.519 31.255 28.738 -0.003 0.000 1.282 115 Q HN -0.451 7.759 8.270 0.013 0.068 0.449 116 S N 1.714 117.365 115.700 -0.082 0.000 2.661 116 S HA 0.179 nan 4.470 nan 0.000 0.265 116 S C 1.057 175.592 174.600 -0.108 0.000 1.225 116 S CA -1.042 57.081 58.200 -0.128 0.000 0.986 116 S CB 2.081 65.219 63.200 -0.103 0.000 1.008 116 S HN -0.024 8.566 8.310 -0.041 -0.304 0.565 117 N N 1.792 120.431 118.700 -0.102 0.000 2.166 117 N HA -0.263 nan 4.740 nan 0.000 0.186 117 N C 1.909 177.394 175.510 -0.042 0.000 1.019 117 N CA 3.131 56.114 53.050 -0.110 0.000 0.856 117 N CB -0.405 38.074 38.487 -0.013 0.000 0.993 117 N HN 0.181 8.791 8.380 -0.107 -0.294 0.426 118 A N -0.755 122.092 122.820 0.045 0.000 2.014 118 A HA -0.138 nan 4.320 nan 0.000 0.218 118 A C 2.056 179.679 177.584 0.066 0.000 1.163 118 A CA 2.623 54.725 52.037 0.109 0.000 0.652 118 A CB -0.631 18.409 19.000 0.066 0.000 0.808 118 A HN -0.439 7.702 8.150 0.009 0.015 0.449 119 Q N -1.377 118.432 119.800 0.015 0.000 2.187 119 Q HA -0.236 nan 4.340 nan 0.000 0.199 119 Q C 2.451 178.452 176.000 0.001 0.000 0.957 119 Q CA 2.639 58.455 55.803 0.021 0.000 0.857 119 Q CB 0.093 28.843 28.738 0.019 0.000 0.929 119 Q HN -0.712 7.443 8.270 -0.009 0.110 0.453 120 I N 0.912 121.436 120.570 -0.076 0.000 2.315 120 I HA -0.429 nan 4.170 nan 0.000 0.248 120 I C 1.957 178.015 176.117 -0.098 0.000 1.117 120 I CA 2.821 64.043 61.300 -0.130 0.000 1.404 120 I CB -0.929 36.922 38.000 -0.249 0.000 1.071 120 I HN -0.065 8.081 8.210 -0.106 0.000 0.419 121 H N -1.328 117.745 119.070 0.006 0.000 2.457 121 H HA -0.209 nan 4.556 nan 0.000 0.294 121 H C 2.167 177.509 175.328 0.023 0.000 1.064 121 H CA 3.527 59.581 56.048 0.010 0.000 1.330 121 H CB -0.344 29.420 29.762 0.004 0.000 1.395 121 H HN -0.178 8.018 8.280 -0.116 0.014 0.541 122 A N -0.540 122.360 122.820 0.134 0.000 1.878 122 A HA -0.123 nan 4.320 nan 0.000 0.213 122 A C 1.683 179.323 177.584 0.093 0.000 1.192 122 A CA 2.789 54.885 52.037 0.097 0.000 0.619 122 A CB -0.337 18.710 19.000 0.077 0.000 0.837 122 A HN -0.651 7.432 8.150 0.111 0.134 0.446 123 I N -1.172 119.447 120.570 0.081 0.000 2.264 123 I HA -0.661 nan 4.170 nan 0.000 0.248 123 I C 2.101 178.297 176.117 0.132 0.000 1.111 123 I CA 4.288 65.647 61.300 0.100 0.000 1.382 123 I CB -0.272 37.770 38.000 0.070 0.000 1.060 123 I HN 0.181 8.428 8.210 0.063 0.000 0.418 124 K N -0.892 119.566 120.400 0.096 0.000 2.063 124 K HA -0.382 nan 4.320 nan 0.000 0.208 124 K C 1.944 178.641 176.600 0.162 0.000 1.048 124 K CA 3.816 60.167 56.287 0.107 0.000 0.928 124 K CB -0.287 32.257 32.500 0.072 0.000 0.713 124 K HN 0.156 8.446 8.250 0.066 0.000 0.442 125 A N -1.452 121.446 122.820 0.130 0.000 1.854 125 A HA -0.081 nan 4.320 nan 0.000 0.214 125 A C 1.931 179.573 177.584 0.096 0.000 1.192 125 A CA 2.710 54.810 52.037 0.105 0.000 0.611 125 A CB -0.922 18.123 19.000 0.075 0.000 0.832 125 A HN -0.749 7.384 8.150 0.120 0.090 0.442 126 A N -0.990 121.882 122.820 0.088 0.000 1.948 126 A HA -0.309 nan 4.320 nan 0.000 0.220 126 A C 1.531 179.139 177.584 0.039 0.000 1.177 126 A CA 2.942 55.004 52.037 0.042 0.000 0.636 126 A CB -0.830 18.201 19.000 0.052 0.000 0.815 126 A HN -0.166 8.042 8.150 0.096 0.000 0.449 127 F N -0.233 119.733 119.950 0.026 0.000 2.069 127 F HA -0.456 nan 4.527 nan 0.000 0.298 127 F C 1.304 177.140 175.800 0.061 0.000 1.113 127 F CA 3.826 61.886 58.000 0.099 0.000 1.214 127 F CB 0.285 39.388 39.000 0.172 0.000 0.978 127 F HN -0.354 8.133 8.300 0.313 0.000 0.474 128 K N -0.714 119.854 120.400 0.280 0.000 2.097 128 K HA -0.353 nan 4.320 nan 0.000 0.206 128 K C 2.516 179.120 176.600 0.006 0.000 1.049 128 K CA 2.416 58.812 56.287 0.181 0.000 0.933 128 K CB -0.681 31.922 32.500 0.172 0.000 0.717 128 K HN -0.653 7.798 8.250 0.335 0.000 0.442 129 L N -0.726 120.469 121.223 -0.046 0.000 1.976 129 L HA -0.273 nan 4.340 nan 0.000 0.209 129 L C 1.865 178.593 176.870 -0.237 0.000 1.071 129 L CA 3.232 58.008 54.840 -0.107 0.000 0.746 129 L CB 0.150 42.156 42.059 -0.087 0.000 0.890 129 L HN -0.403 7.826 8.230 -0.001 0.000 0.432 130 L N -3.377 117.588 121.223 -0.430 0.000 2.093 130 L HA -0.342 nan 4.340 nan 0.000 0.208 130 L C 1.471 177.804 176.870 -0.895 0.000 1.085 130 L CA 2.657 57.041 54.840 -0.761 0.000 0.755 130 L CB 0.474 41.764 42.059 -1.281 0.000 0.904 130 L HN -0.100 7.900 8.230 -0.384 0.000 0.435 131 Y N -6.617 113.460 120.300 -0.371 0.000 2.500 131 Y HA 0.125 nan 4.550 nan 0.000 0.246 131 Y C 0.015 175.806 175.900 -0.182 0.000 1.146 131 Y CA -1.404 56.461 58.100 -0.392 0.000 1.230 131 Y CB 0.491 38.483 38.460 -0.779 0.000 1.214 131 Y HN -0.120 7.816 8.280 -0.574 0.000 0.526 132 K N -1.443 118.941 120.400 -0.027 0.000 3.577 132 K HA -0.385 nan 4.320 nan 0.000 0.300 132 K C -1.331 175.334 176.600 0.108 0.000 1.235 132 K CA 1.768 58.075 56.287 0.033 0.000 1.028 132 K CB -1.175 31.336 32.500 0.019 0.000 1.306 132 K HN -0.273 7.913 8.250 -0.107 0.000 0.432 133 E N -1.100 119.215 120.200 0.192 0.000 2.280 133 E HA 0.039 nan 4.350 nan 0.000 0.261 133 E C -1.493 175.331 176.600 0.373 0.000 1.088 133 E CA -1.067 55.491 56.400 0.263 0.000 0.915 133 E CB 1.337 31.221 29.700 0.307 0.000 1.141 133 E HN -0.997 7.369 8.360 0.194 0.111 0.433 134 D N 0.573 121.127 120.400 0.256 0.000 2.317 134 D HA 0.018 nan 4.640 nan 0.000 0.234 134 D C 0.650 176.968 176.300 0.029 0.000 1.112 134 D CA -0.779 53.324 54.000 0.171 0.000 0.840 134 D CB 1.181 42.034 40.800 0.087 0.000 1.078 134 D HN 0.090 8.578 8.370 0.195 0.000 0.486 135 L N 7.181 128.281 121.223 -0.205 0.000 2.043 135 L HA -0.359 nan 4.340 nan 0.000 0.212 135 L C 0.715 177.393 176.870 -0.320 0.000 1.075 135 L CA 3.149 57.602 54.840 -0.645 0.000 0.752 135 L CB 0.204 41.823 42.059 -0.734 0.000 0.891 135 L HN 0.674 8.891 8.230 -0.023 0.000 0.432 136 E N -2.236 117.861 120.200 -0.172 0.000 2.106 136 E HA -0.423 nan 4.350 nan 0.000 0.192 136 E C 1.830 178.373 176.600 -0.096 0.000 0.984 136 E CA 3.180 59.505 56.400 -0.125 0.000 0.806 136 E CB -0.396 29.257 29.700 -0.078 0.000 0.750 136 E HN -0.468 7.969 8.360 -0.120 -0.149 0.458 137 K N -0.501 119.862 120.400 -0.063 0.000 2.026 137 K HA -0.324 nan 4.320 nan 0.000 0.208 137 K C 2.444 179.020 176.600 -0.040 0.000 1.048 137 K CA 3.354 59.623 56.287 -0.031 0.000 0.929 137 K CB -0.179 32.325 32.500 0.008 0.000 0.713 137 K HN -0.635 7.584 8.250 -0.051 0.000 0.439 138 E N -1.068 119.096 120.200 -0.060 0.000 2.106 138 E HA -0.256 nan 4.350 nan 0.000 0.192 138 E C 2.703 179.246 176.600 -0.095 0.000 0.984 138 E CA 2.775 59.143 56.400 -0.053 0.000 0.806 138 E CB -0.223 29.450 29.700 -0.044 0.000 0.750 138 E HN -0.384 7.857 8.360 -0.081 0.071 0.458 139 I N 0.588 121.069 120.570 -0.149 0.000 2.202 139 I HA -0.352 nan 4.170 nan 0.000 0.242 139 I C 2.471 178.526 176.117 -0.102 0.000 1.091 139 I CA 2.802 64.017 61.300 -0.143 0.000 1.368 139 I CB -0.726 37.164 38.000 -0.184 0.000 1.058 139 I HN 0.412 8.407 8.210 -0.186 0.103 0.410 140 I N 0.269 120.788 120.570 -0.087 0.000 2.423 140 I HA -0.435 nan 4.170 nan 0.000 0.254 140 I C 0.855 176.950 176.117 -0.037 0.000 1.151 140 I CA 3.658 64.924 61.300 -0.058 0.000 1.421 140 I CB -0.492 37.479 38.000 -0.048 0.000 1.079 140 I HN 0.165 8.318 8.210 -0.095 0.000 0.431 141 S N -0.626 115.054 115.700 -0.033 0.000 2.406 141 S HA -0.068 nan 4.470 nan 0.000 0.224 141 S C 1.130 175.719 174.600 -0.018 0.000 1.030 141 S CA 2.590 60.779 58.200 -0.018 0.000 0.958 141 S CB 0.358 63.552 63.200 -0.011 0.000 0.811 141 S HN -0.747 7.391 8.310 -0.042 0.147 0.489 142 E N -2.317 117.867 120.200 -0.027 0.000 2.479 142 E HA 0.173 nan 4.350 nan 0.000 0.193 142 E C 0.158 176.760 176.600 0.003 0.000 1.049 142 E CA 0.302 56.692 56.400 -0.017 0.000 0.870 142 E CB 0.872 30.555 29.700 -0.029 0.000 0.944 142 E HN -0.192 8.144 8.360 -0.041 0.000 0.492 143 T N -2.145 112.409 114.554 -0.001 0.000 2.924 143 T HA 0.248 nan 4.350 nan 0.000 0.291 143 T C -1.296 173.425 174.700 0.036 0.000 1.045 143 T CA -2.136 59.989 62.100 0.041 0.000 1.015 143 T CB 2.067 70.936 68.868 0.001 0.000 1.103 143 T HN -0.479 7.747 8.240 -0.022 0.000 0.496 144 S N 0.967 116.713 115.700 0.075 0.000 2.599 144 S HA 0.196 nan 4.470 nan 0.000 0.287 144 S C 0.014 174.663 174.600 0.081 0.000 1.105 144 S CA -0.397 57.836 58.200 0.055 0.000 0.899 144 S CB 2.779 66.003 63.200 0.041 0.000 1.100 144 S HN 0.065 8.451 8.310 0.126 0.000 0.482 145 G N 1.536 110.369 108.800 0.055 0.000 2.552 145 G HA2 -0.495 nan 3.960 nan 0.000 0.265 145 G HA3 -0.495 nan 3.960 nan 0.000 0.265 145 G C 0.363 175.310 174.900 0.078 0.000 1.234 145 G CA 0.528 45.665 45.100 0.062 0.000 0.944 145 G HN 0.315 8.626 8.290 0.036 0.000 0.568 146 N N 1.191 119.949 118.700 0.097 0.000 2.205 146 N HA -0.201 nan 4.740 nan 0.000 0.186 146 N C 1.876 177.466 175.510 0.134 0.000 1.015 146 N CA 2.491 55.607 53.050 0.109 0.000 0.862 146 N CB -0.238 38.328 38.487 0.132 0.000 0.986 146 N HN 0.194 8.630 8.380 0.093 0.000 0.429 147 F N 0.446 120.387 119.950 -0.016 0.000 2.206 147 F HA -0.194 nan 4.527 nan 0.000 0.298 147 F C 1.329 177.110 175.800 -0.032 0.000 1.090 147 F CA 2.534 60.514 58.000 -0.034 0.000 1.323 147 F CB 0.127 39.108 39.000 -0.031 0.000 1.028 147 F HN -0.465 7.972 8.300 0.271 0.026 0.492 148 Q N -0.285 119.486 119.800 -0.048 0.000 2.084 148 Q HA -0.413 nan 4.340 nan 0.000 0.202 148 Q C 2.341 178.255 176.000 -0.143 0.000 0.978 148 Q CA 3.764 59.476 55.803 -0.153 0.000 0.844 148 Q CB -0.181 28.526 28.738 -0.051 0.000 0.898 148 Q HN -0.396 7.842 8.270 0.094 0.089 0.426 149 R N -1.145 119.316 120.500 -0.064 0.000 2.092 149 R HA -0.308 nan 4.340 nan 0.000 0.231 149 R C 2.511 178.766 176.300 -0.075 0.000 1.119 149 R CA 3.303 59.373 56.100 -0.051 0.000 0.970 149 R CB -0.175 30.122 30.300 -0.005 0.000 0.864 149 R HN -0.283 7.976 8.270 -0.019 0.000 0.440 150 L N 0.364 121.534 121.223 -0.087 0.000 2.083 150 L HA -0.238 nan 4.340 nan 0.000 0.209 150 L C 1.208 177.979 176.870 -0.165 0.000 1.083 150 L CA 3.315 58.097 54.840 -0.098 0.000 0.752 150 L CB -0.155 41.863 42.059 -0.068 0.000 0.899 150 L HN -0.226 7.969 8.230 -0.058 0.000 0.433 151 L N -2.325 118.729 121.223 -0.282 0.000 2.156 151 L HA -0.334 nan 4.340 nan 0.000 0.208 151 L C 2.215 178.970 176.870 -0.192 0.000 1.095 151 L CA 3.020 57.688 54.840 -0.287 0.000 0.770 151 L CB -0.681 41.114 42.059 -0.439 0.000 0.914 151 L HN -0.397 7.613 8.230 -0.367 0.000 0.439 152 V N 0.346 120.166 119.914 -0.156 0.000 2.427 152 V HA -0.472 nan 4.120 nan 0.000 0.248 152 V C 1.669 177.713 176.094 -0.083 0.000 1.051 152 V CA 4.153 66.388 62.300 -0.108 0.000 1.048 152 V CB -0.977 30.797 31.823 -0.081 0.000 0.666 152 V HN 0.346 8.435 8.190 -0.168 0.000 0.456 153 S N -0.823 114.833 115.700 -0.074 0.000 2.359 153 S HA -0.276 nan 4.470 nan 0.000 0.224 153 S C 2.377 176.938 174.600 -0.065 0.000 1.035 153 S CA 3.173 61.340 58.200 -0.054 0.000 1.018 153 S CB -0.245 62.931 63.200 -0.040 0.000 0.876 153 S HN -0.254 8.008 8.310 -0.079 0.000 0.448 154 M N 1.387 120.936 119.600 -0.085 0.000 2.117 154 M HA -0.235 nan 4.480 nan 0.000 0.262 154 M C 2.039 178.272 176.300 -0.111 0.000 1.065 154 M CA 1.435 56.680 55.300 -0.091 0.000 1.114 154 M CB -0.768 31.772 32.600 -0.100 0.000 1.361 154 M HN -0.234 7.998 8.290 -0.097 0.000 0.408 155 L N -3.387 117.768 121.223 -0.115 0.000 2.549 155 L HA -0.315 nan 4.340 nan 0.000 0.229 155 L C 1.549 178.357 176.870 -0.103 0.000 1.158 155 L CA 1.859 56.629 54.840 -0.117 0.000 0.842 155 L CB -1.409 40.584 42.059 -0.111 0.000 0.952 155 L HN -0.164 7.995 8.230 -0.118 0.000 0.452 156 Q N -2.044 117.708 119.800 -0.081 0.000 2.389 156 Q HA -0.070 nan 4.340 nan 0.000 0.204 156 Q C 1.442 177.412 176.000 -0.050 0.000 0.944 156 Q CA -0.306 55.478 55.803 -0.033 0.000 0.908 156 Q CB -0.060 28.670 28.738 -0.012 0.000 1.002 156 Q HN -0.633 7.421 8.270 -0.080 0.169 0.493 157 G N -0.262 108.430 108.800 -0.180 0.000 2.350 157 G HA2 -0.297 nan 3.960 nan 0.000 0.298 157 G HA3 -0.297 nan 3.960 nan 0.000 0.298 157 G C -0.029 174.862 174.900 -0.015 0.000 1.037 157 G CA 0.635 45.595 45.100 -0.234 0.000 1.074 157 G HN -0.479 7.666 8.290 -0.175 0.040 0.511 158 G N -2.424 106.365 108.800 -0.017 0.000 3.774 158 G HA2 0.110 nan 3.960 nan 0.000 0.287 158 G HA3 0.110 nan 3.960 nan 0.000 0.287 158 G C -0.908 173.992 174.900 0.001 0.000 1.030 158 G CA -1.148 43.959 45.100 0.010 0.000 0.824 158 G HN 0.290 8.555 8.290 -0.042 0.000 0.518 159 R N 0.588 121.081 120.500 -0.012 0.000 2.543 159 R HA -0.153 nan 4.340 nan 0.000 0.277 159 R C -0.051 176.247 176.300 -0.004 0.000 1.074 159 R CA 0.460 56.556 56.100 -0.007 0.000 1.076 159 R CB 0.727 31.011 30.300 -0.026 0.000 0.993 159 R HN -0.947 7.520 8.270 -0.027 -0.214 0.459 160 K N 7.956 128.359 120.400 0.005 0.000 2.187 160 K HA 0.012 nan 4.320 nan 0.000 0.242 160 K C 0.269 176.871 176.600 0.003 0.000 1.179 160 K CA -0.340 55.951 56.287 0.006 0.000 1.097 160 K CB -0.600 31.906 32.500 0.011 0.000 1.634 160 K HN 0.478 8.626 8.250 0.012 0.109 0.335 161 E N 3.288 123.481 120.200 -0.011 0.000 2.338 161 E HA -0.265 nan 4.350 nan 0.000 0.197 161 E C -0.115 176.480 176.600 -0.010 0.000 1.007 161 E CA 2.280 58.665 56.400 -0.025 0.000 0.849 161 E CB -0.169 29.499 29.700 -0.053 0.000 0.774 161 E HN -0.181 8.139 8.360 -0.013 0.032 0.506 162 D N -5.438 114.961 120.400 -0.001 0.000 2.328 162 D HA -0.005 nan 4.640 nan 0.000 0.221 162 D C -0.101 176.206 176.300 0.011 0.000 1.072 162 D CA -0.688 53.314 54.000 0.004 0.000 0.850 162 D CB -0.457 40.346 40.800 0.004 0.000 0.922 162 D HN -0.172 8.161 8.370 -0.000 0.037 0.516 163 E N 1.936 122.146 120.200 0.015 0.000 2.344 163 E HA 0.239 nan 4.350 nan 0.000 0.270 163 E C -2.012 174.602 176.600 0.024 0.000 1.021 163 E CA -1.777 54.638 56.400 0.024 0.000 0.887 163 E CB 0.910 30.627 29.700 0.027 0.000 0.997 163 E HN -0.643 7.646 8.360 0.014 0.079 0.429 164 P HA 0.118 nan 4.420 nan 0.000 0.284 164 P C -1.564 175.746 177.300 0.016 0.000 1.258 164 P CA -0.827 62.282 63.100 0.016 0.000 0.824 164 P CB 1.128 32.834 31.700 0.010 0.000 1.038 165 V N 0.148 120.064 119.914 0.005 0.000 2.458 165 V HA -0.154 nan 4.120 nan 0.000 0.287 165 V C -0.562 175.523 176.094 -0.016 0.000 1.009 165 V CA 0.665 62.965 62.300 -0.001 0.000 1.091 165 V CB -0.933 30.885 31.823 -0.007 0.000 0.960 165 V HN 0.147 8.338 8.190 0.002 0.000 0.476 166 N N 6.934 125.621 118.700 -0.022 0.000 2.540 166 N HA 0.111 nan 4.740 nan 0.000 0.275 166 N C -0.247 175.219 175.510 -0.073 0.000 1.053 166 N CA -0.381 52.616 53.050 -0.088 0.000 0.876 166 N CB 2.927 41.317 38.487 -0.161 0.000 1.284 166 N HN -0.097 8.285 8.380 0.005 0.000 0.518 167 A N 7.108 129.895 122.820 -0.056 0.000 1.933 167 A HA -0.249 nan 4.320 nan 0.000 0.218 167 A C 1.396 178.967 177.584 -0.021 0.000 1.175 167 A CA 3.262 55.290 52.037 -0.014 0.000 0.628 167 A CB -0.481 18.520 19.000 0.001 0.000 0.814 167 A HN 0.755 8.869 8.150 -0.061 0.000 0.444 168 A N -1.196 121.574 122.820 -0.084 0.000 1.908 168 A HA -0.212 nan 4.320 nan 0.000 0.218 168 A C 2.439 180.059 177.584 0.060 0.000 1.181 168 A CA 2.923 54.931 52.037 -0.049 0.000 0.627 168 A CB -0.901 18.038 19.000 -0.103 0.000 0.818 168 A HN 0.403 8.474 8.150 -0.132 0.000 0.445 169 H N -1.351 117.723 119.070 0.007 0.000 2.307 169 H HA -0.182 nan 4.556 nan 0.000 0.303 169 H C 2.403 177.736 175.328 0.007 0.000 1.073 169 H CA 0.953 57.005 56.048 0.005 0.000 1.338 169 H CB -0.553 29.210 29.762 0.002 0.000 1.389 169 H HN -0.111 8.331 8.280 -0.236 -0.303 0.503 170 A N -0.930 121.969 122.820 0.131 0.000 1.954 170 A HA -0.476 nan 4.320 nan 0.000 0.222 170 A C 2.046 179.677 177.584 0.078 0.000 1.199 170 A CA 3.248 55.331 52.037 0.076 0.000 0.657 170 A CB -0.956 18.078 19.000 0.056 0.000 0.823 170 A HN 0.075 8.382 8.150 0.122 -0.084 0.463 171 A N -3.017 119.845 122.820 0.071 0.000 1.930 171 A HA -0.270 nan 4.320 nan 0.000 0.217 171 A C 2.423 180.040 177.584 0.055 0.000 1.175 171 A CA 2.895 54.963 52.037 0.053 0.000 0.627 171 A CB -0.672 18.348 19.000 0.032 0.000 0.815 171 A HN 0.288 8.377 8.150 0.066 0.101 0.443 172 E N -1.256 118.988 120.200 0.074 0.000 2.150 172 E HA -0.342 nan 4.350 nan 0.000 0.193 172 E C 2.495 179.123 176.600 0.046 0.000 0.985 172 E CA 3.160 59.595 56.400 0.058 0.000 0.814 172 E CB -0.068 29.673 29.700 0.068 0.000 0.752 172 E HN -0.253 8.083 8.360 0.103 0.087 0.466 173 D N -0.347 120.083 120.400 0.050 0.000 2.183 173 D HA -0.076 nan 4.640 nan 0.000 0.205 173 D C 2.077 178.415 176.300 0.063 0.000 0.962 173 D CA 2.851 56.871 54.000 0.034 0.000 0.849 173 D CB -0.384 40.430 40.800 0.023 0.000 0.978 173 D HN -0.017 8.392 8.370 0.065 0.000 0.488 174 A N -0.346 122.540 122.820 0.109 0.000 1.933 174 A HA -0.212 nan 4.320 nan 0.000 0.218 174 A C 1.752 179.474 177.584 0.230 0.000 1.175 174 A CA 3.131 55.299 52.037 0.218 0.000 0.628 174 A CB -0.728 18.398 19.000 0.209 0.000 0.814 174 A HN 0.193 8.399 8.150 0.092 0.000 0.444 175 A N -2.322 120.567 122.820 0.116 0.000 1.902 175 A HA -0.289 nan 4.320 nan 0.000 0.217 175 A C 1.691 179.353 177.584 0.130 0.000 1.181 175 A CA 2.925 55.018 52.037 0.093 0.000 0.623 175 A CB -0.709 18.311 19.000 0.032 0.000 0.818 175 A HN -0.345 7.855 8.150 0.082 0.000 0.443 176 A N -1.540 121.324 122.820 0.073 0.000 1.930 176 A HA -0.247 nan 4.320 nan 0.000 0.217 176 A C 2.340 179.905 177.584 -0.032 0.000 1.175 176 A CA 2.761 54.814 52.037 0.026 0.000 0.627 176 A CB -0.678 18.318 19.000 -0.007 0.000 0.815 176 A HN -0.493 7.623 8.150 0.059 0.069 0.443 177 I N -1.304 119.232 120.570 -0.058 0.000 2.315 177 I HA -0.540 nan 4.170 nan 0.000 0.248 177 I C 1.120 177.202 176.117 -0.059 0.000 1.117 177 I CA 3.722 64.846 61.300 -0.293 0.000 1.404 177 I CB 0.027 37.850 38.000 -0.295 0.000 1.071 177 I HN -0.080 8.136 8.210 0.010 0.000 0.419 178 Y N 0.254 120.648 120.300 0.158 0.000 2.114 178 Y HA -0.608 nan 4.550 nan 0.000 0.284 178 Y C 2.039 177.996 175.900 0.095 0.000 1.143 178 Y CA 4.432 62.661 58.100 0.215 0.000 1.135 178 Y CB 0.083 38.582 38.460 0.065 0.000 0.980 178 Y HN -0.307 8.136 8.280 0.396 0.074 0.499 179 Q N -3.149 116.750 119.800 0.166 0.000 2.181 179 Q HA -0.360 nan 4.340 nan 0.000 0.205 179 Q C 1.770 177.772 176.000 0.004 0.000 0.980 179 Q CA 2.477 58.324 55.803 0.073 0.000 0.862 179 Q CB -0.613 28.180 28.738 0.092 0.000 0.905 179 Q HN -0.135 8.292 8.270 0.262 0.000 0.429 180 A N -3.089 119.726 122.820 -0.009 0.000 2.067 180 A HA 0.032 nan 4.320 nan 0.000 0.217 180 A C 0.259 177.940 177.584 0.161 0.000 1.156 180 A CA 1.600 53.658 52.037 0.034 0.000 0.683 180 A CB 0.514 19.469 19.000 -0.075 0.000 0.808 180 A HN -0.489 7.511 8.150 -0.037 0.128 0.455 181 G N -2.251 106.629 108.800 0.134 0.000 2.560 181 G HA2 0.091 nan 3.960 nan 0.000 0.212 181 G HA3 0.091 nan 3.960 nan 0.000 0.212 181 G C 1.167 176.026 174.900 -0.069 0.000 2.038 181 G CA 0.358 45.560 45.100 0.171 0.000 0.728 181 G HN -0.446 7.707 8.290 0.020 0.149 0.784 182 E N 2.071 122.155 120.200 -0.194 0.000 2.160 182 E HA -0.342 nan 4.350 nan 0.000 0.195 182 E C 2.008 178.389 176.600 -0.364 0.000 0.991 182 E CA 2.061 58.259 56.400 -0.336 0.000 0.810 182 E CB 0.099 29.464 29.700 -0.559 0.000 0.742 182 E HN 0.151 8.436 8.360 -0.125 0.000 0.466 183 G N -2.667 105.873 108.800 -0.435 0.000 3.210 183 G HA2 -0.118 nan 3.960 nan 0.000 0.220 183 G HA3 -0.118 nan 3.960 nan 0.000 0.220 183 G C -1.659 173.211 174.900 -0.050 0.000 1.200 183 G CA 0.138 45.147 45.100 -0.152 0.000 0.834 183 G HN -0.236 7.702 8.290 -0.545 0.025 0.524 184 Q N -3.029 116.732 119.800 -0.067 0.000 2.633 184 Q HA 0.075 nan 4.340 nan 0.000 0.289 184 Q C -1.116 174.854 176.000 -0.049 0.000 0.940 184 Q CA -1.162 54.619 55.803 -0.036 0.000 0.785 184 Q CB 1.830 30.555 28.738 -0.021 0.000 1.467 184 Q HN -0.442 7.667 8.270 -0.103 0.100 0.401 185 I N 0.147 120.694 120.570 -0.038 0.000 2.045 185 I HA -0.277 nan 4.170 nan 0.000 0.233 185 I C 0.978 177.058 176.117 -0.062 0.000 1.048 185 I CA 1.974 63.247 61.300 -0.044 0.000 1.313 185 I CB -0.738 37.243 38.000 -0.032 0.000 1.043 185 I HN 0.548 8.742 8.210 -0.027 0.000 0.393 186 G N -1.579 107.188 108.800 -0.056 0.000 2.393 186 G HA2 -0.142 nan 3.960 nan 0.000 0.268 186 G HA3 -0.142 nan 3.960 nan 0.000 0.268 186 G C -1.760 173.082 174.900 -0.098 0.000 1.472 186 G CA 0.045 45.099 45.100 -0.076 0.000 1.059 186 G HN -0.017 8.248 8.290 -0.041 0.000 0.555 187 T N -0.308 114.183 114.554 -0.105 0.000 3.143 187 T HA 0.134 nan 4.350 nan 0.000 0.312 187 T C -1.570 173.128 174.700 -0.004 0.000 0.986 187 T CA -0.790 61.243 62.100 -0.111 0.000 1.024 187 T CB 2.364 70.982 68.868 -0.417 0.000 1.030 187 T HN -0.335 7.852 8.240 -0.089 0.000 0.448 188 D N 5.361 125.817 120.400 0.093 0.000 2.344 188 D HA 0.021 nan 4.640 nan 0.000 0.253 188 D C 0.367 176.823 176.300 0.259 0.000 1.255 188 D CA -1.148 52.924 54.000 0.119 0.000 0.894 188 D CB 1.050 41.904 40.800 0.090 0.000 1.067 188 D HN 0.122 8.458 8.370 0.112 0.101 0.492 189 E N 6.056 126.396 120.200 0.233 0.000 2.152 189 E HA -0.275 nan 4.350 nan 0.000 0.192 189 E C 1.655 178.447 176.600 0.321 0.000 0.983 189 E CA 3.408 60.038 56.400 0.383 0.000 0.818 189 E CB 0.026 29.919 29.700 0.321 0.000 0.758 189 E HN 0.046 8.489 8.360 0.139 0.000 0.467 190 S N 0.328 116.141 115.700 0.189 0.000 2.372 190 S HA -0.402 nan 4.470 nan 0.000 0.227 190 S C 1.758 176.435 174.600 0.128 0.000 1.044 190 S CA 3.860 62.136 58.200 0.127 0.000 1.050 190 S CB -0.421 62.825 63.200 0.077 0.000 0.901 190 S HN -0.072 8.333 8.310 0.158 0.000 0.447 191 R N 0.593 121.168 120.500 0.124 0.000 2.092 191 R HA -0.218 nan 4.340 nan 0.000 0.231 191 R C 2.148 178.458 176.300 0.017 0.000 1.119 191 R CA 2.357 58.473 56.100 0.028 0.000 0.970 191 R CB -0.746 29.520 30.300 -0.057 0.000 0.864 191 R HN -0.701 7.808 8.270 0.142 -0.154 0.440 192 F N -1.806 118.206 119.950 0.103 0.000 2.102 192 F HA -0.356 nan 4.527 nan 0.000 0.298 192 F C 2.140 177.954 175.800 0.023 0.000 1.105 192 F CA 4.144 62.196 58.000 0.085 0.000 1.239 192 F CB -0.376 38.738 39.000 0.190 0.000 0.991 192 F HN -0.784 7.737 8.300 0.501 0.080 0.474 193 N N -0.802 118.033 118.700 0.225 0.000 2.039 193 N HA -0.417 nan 4.740 nan 0.000 0.193 193 N C 1.938 177.489 175.510 0.068 0.000 1.044 193 N CA 3.654 56.766 53.050 0.103 0.000 0.847 193 N CB 0.135 38.674 38.487 0.087 0.000 1.030 193 N HN -0.072 8.481 8.380 0.288 0.000 0.422 194 A N -0.563 122.293 122.820 0.061 0.000 1.873 194 A HA -0.328 nan 4.320 nan 0.000 0.218 194 A C 2.089 179.688 177.584 0.024 0.000 1.193 194 A CA 3.322 55.378 52.037 0.033 0.000 0.629 194 A CB -0.663 18.351 19.000 0.023 0.000 0.826 194 A HN -0.019 8.177 8.150 0.078 0.000 0.447 195 V N -0.855 119.071 119.914 0.020 0.000 2.283 195 V HA -0.357 nan 4.120 nan 0.000 0.243 195 V C 2.098 178.214 176.094 0.037 0.000 1.039 195 V CA 4.340 66.648 62.300 0.013 0.000 1.016 195 V CB -0.641 31.175 31.823 -0.011 0.000 0.650 195 V HN -0.472 7.730 8.190 0.020 0.000 0.449 196 L N -1.686 119.577 121.223 0.066 0.000 2.201 196 L HA -0.300 nan 4.340 nan 0.000 0.212 196 L C 1.915 178.825 176.870 0.066 0.000 1.105 196 L CA 2.639 57.527 54.840 0.081 0.000 0.775 196 L CB -1.156 40.955 42.059 0.088 0.000 0.913 196 L HN -0.370 7.905 8.230 0.076 0.000 0.440 197 A N -2.373 120.475 122.820 0.046 0.000 1.975 197 A HA -0.115 nan 4.320 nan 0.000 0.215 197 A C 1.200 178.803 177.584 0.033 0.000 1.170 197 A CA 2.954 55.012 52.037 0.035 0.000 0.656 197 A CB -0.134 18.875 19.000 0.016 0.000 0.821 197 A HN 0.075 8.238 8.150 0.044 0.013 0.449 198 T N -6.754 107.817 114.554 0.028 0.000 3.015 198 T HA 0.147 nan 4.350 nan 0.000 0.250 198 T C 0.862 175.578 174.700 0.027 0.000 1.057 198 T CA 0.495 62.608 62.100 0.021 0.000 1.066 198 T CB 0.710 69.584 68.868 0.011 0.000 0.959 198 T HN -0.610 7.647 8.240 0.027 0.000 0.488 199 R N 1.748 122.268 120.500 0.033 0.000 2.560 199 R HA 0.389 nan 4.340 nan 0.000 0.270 199 R C -0.035 176.300 176.300 0.058 0.000 1.074 199 R CA -2.752 53.364 56.100 0.027 0.000 1.140 199 R CB 0.503 30.802 30.300 -0.001 0.000 1.073 199 R HN -0.535 7.757 8.270 0.037 0.000 0.527 200 S N 0.210 115.940 115.700 0.051 0.000 2.596 200 S HA -0.032 nan 4.470 nan 0.000 0.260 200 S C 0.869 175.570 174.600 0.168 0.000 1.336 200 S CA -0.533 57.716 58.200 0.082 0.000 0.993 200 S CB 1.218 64.445 63.200 0.046 0.000 0.923 200 S HN -0.284 8.226 8.310 0.033 -0.180 0.567 201 Y N 1.689 121.966 120.300 -0.039 0.000 2.200 201 Y HA -0.132 nan 4.550 nan 0.000 0.290 201 Y C -0.150 175.725 175.900 -0.043 0.000 1.137 201 Y CA 4.489 62.563 58.100 -0.043 0.000 1.163 201 Y CB -2.900 35.551 38.460 -0.015 0.000 0.988 201 Y HN 0.729 9.146 8.280 0.228 0.000 0.518 202 P HA -0.260 nan 4.420 nan 0.000 0.215 202 P C 1.474 178.781 177.300 0.013 0.000 1.153 202 P CA 3.211 66.342 63.100 0.053 0.000 0.853 202 P CB -0.377 31.342 31.700 0.033 0.000 0.788 203 Q N -2.017 117.780 119.800 -0.004 0.000 2.167 203 Q HA -0.202 nan 4.340 nan 0.000 0.202 203 Q C 2.214 178.133 176.000 -0.135 0.000 0.970 203 Q CA 2.471 58.254 55.803 -0.033 0.000 0.855 203 Q CB -0.593 28.143 28.738 -0.004 0.000 0.911 203 Q HN -0.548 7.734 8.270 0.020 0.000 0.438 204 L N -0.258 120.824 121.223 -0.235 0.000 2.109 204 L HA -0.386 nan 4.340 nan 0.000 0.207 204 L C 1.742 177.999 176.870 -1.022 0.000 1.086 204 L CA 3.075 57.539 54.840 -0.625 0.000 0.760 204 L CB -0.471 41.216 42.059 -0.620 0.000 0.910 204 L HN -0.191 7.864 8.230 -0.132 0.096 0.437 205 H N -0.278 118.442 119.070 -0.583 0.000 2.353 205 H HA -0.458 nan 4.556 nan 0.000 0.298 205 H C 2.429 177.646 175.328 -0.185 0.000 1.103 205 H CA 4.883 60.717 56.048 -0.358 0.000 1.293 205 H CB 0.194 29.869 29.762 -0.145 0.000 1.372 205 H HN 0.008 8.139 8.280 -0.248 0.000 0.501 206 Q N -0.816 118.995 119.800 0.019 0.000 2.084 206 Q HA -0.239 nan 4.340 nan 0.000 0.202 206 Q C 2.437 178.477 176.000 0.066 0.000 0.978 206 Q CA 2.405 58.255 55.803 0.078 0.000 0.844 206 Q CB -0.689 28.072 28.738 0.039 0.000 0.898 206 Q HN -0.624 7.639 8.270 -0.011 0.000 0.426 207 I N 0.272 120.798 120.570 -0.074 0.000 2.163 207 I HA -0.567 nan 4.170 nan 0.000 0.243 207 I C 1.893 178.105 176.117 0.159 0.000 1.085 207 I CA 4.250 65.549 61.300 -0.002 0.000 1.347 207 I CB -0.249 37.691 38.000 -0.099 0.000 1.044 207 I HN -0.226 7.874 8.210 -0.184 0.000 0.408 208 F N -2.039 117.928 119.950 0.028 0.000 2.134 208 F HA -0.390 nan 4.527 nan 0.000 0.299 208 F C 2.218 178.085 175.800 0.111 0.000 1.097 208 F CA 1.338 59.346 58.000 0.013 0.000 1.264 208 F CB -1.760 37.158 39.000 -0.137 0.000 1.001 208 F HN -0.064 8.014 8.300 -0.370 0.000 0.479 209 H N 0.384 119.577 119.070 0.205 0.000 2.319 209 H HA -0.402 nan 4.556 nan 0.000 0.299 209 H C 2.779 178.192 175.328 0.141 0.000 1.092 209 H CA 4.227 60.371 56.048 0.160 0.000 1.302 209 H CB 0.444 30.291 29.762 0.141 0.000 1.373 209 H HN -0.541 7.941 8.280 0.336 0.000 0.497 210 E N -0.995 119.217 120.200 0.019 0.000 2.077 210 E HA -0.408 nan 4.350 nan 0.000 0.193 210 E C 2.057 178.658 176.600 0.000 0.000 0.989 210 E CA 2.581 58.955 56.400 -0.045 0.000 0.800 210 E CB -0.754 28.979 29.700 0.055 0.000 0.746 210 E HN -0.218 8.172 8.360 0.168 0.071 0.452 211 Y N 0.734 121.042 120.300 0.013 0.000 2.165 211 Y HA -0.438 nan 4.550 nan 0.000 0.286 211 Y C 1.716 177.625 175.900 0.015 0.000 1.155 211 Y CA 3.453 61.584 58.100 0.051 0.000 1.164 211 Y CB 0.198 38.734 38.460 0.127 0.000 0.978 211 Y HN 0.158 8.617 8.280 0.298 0.000 0.513 212 S N -2.344 113.410 115.700 0.090 0.000 2.453 212 S HA -0.213 nan 4.470 nan 0.000 0.231 212 S C 1.338 175.874 174.600 -0.107 0.000 1.005 212 S CA 2.899 61.106 58.200 0.012 0.000 0.949 212 S CB -0.556 62.680 63.200 0.059 0.000 0.774 212 S HN -0.315 8.087 8.310 0.153 0.000 0.510 213 K N 0.553 120.852 120.400 -0.169 0.000 2.228 213 K HA -0.099 nan 4.320 nan 0.000 0.202 213 K C 1.568 178.048 176.600 -0.200 0.000 1.051 213 K CA 1.986 58.169 56.287 -0.173 0.000 0.960 213 K CB 0.579 32.962 32.500 -0.194 0.000 0.743 213 K HN -0.602 7.404 8.250 -0.182 0.135 0.458 214 I N -7.177 113.224 120.570 -0.282 0.000 3.427 214 I HA 0.086 nan 4.170 nan 0.000 0.288 214 I C 0.237 176.063 176.117 -0.485 0.000 1.249 214 I CA 0.230 61.290 61.300 -0.399 0.000 1.421 214 I CB 0.827 38.517 38.000 -0.516 0.000 1.086 214 I HN -0.579 7.368 8.210 -0.278 0.096 0.448 215 S N -0.171 115.283 115.700 -0.410 0.000 2.648 215 S HA 0.193 nan 4.470 nan 0.000 0.305 215 S C -0.183 174.360 174.600 -0.096 0.000 1.094 215 S CA -1.697 56.364 58.200 -0.230 0.000 0.983 215 S CB 1.594 64.596 63.200 -0.330 0.000 1.101 215 S HN -0.437 7.552 8.310 -0.359 0.105 0.514 216 N N 0.548 119.247 118.700 -0.002 0.000 2.280 216 N HA 0.109 nan 4.740 nan 0.000 0.192 216 N C -0.398 175.142 175.510 0.049 0.000 1.109 216 N CA 0.372 53.429 53.050 0.012 0.000 0.855 216 N CB 0.395 38.891 38.487 0.015 0.000 0.974 216 N HN 0.460 8.869 8.380 0.050 0.000 0.482 217 K N -0.133 120.325 120.400 0.096 0.000 2.208 217 K HA 0.214 nan 4.320 nan 0.000 0.247 217 K C -0.382 176.348 176.600 0.217 0.000 0.953 217 K CA -0.875 55.494 56.287 0.137 0.000 0.837 217 K CB 2.642 35.234 32.500 0.153 0.000 1.131 217 K HN -0.408 7.836 8.250 0.100 0.066 0.431 218 T N -2.100 112.548 114.554 0.157 0.000 2.828 218 T HA 0.150 nan 4.350 nan 0.000 0.290 218 T C 1.340 176.113 174.700 0.121 0.000 1.019 218 T CA -1.183 61.007 62.100 0.150 0.000 1.031 218 T CB 1.394 70.287 68.868 0.041 0.000 1.001 218 T HN -0.061 8.454 8.240 0.101 -0.214 0.531 219 I N 1.513 122.054 120.570 -0.049 0.000 2.264 219 I HA -0.351 nan 4.170 nan 0.000 0.248 219 I C 1.373 177.347 176.117 -0.238 0.000 1.111 219 I CA 2.155 63.243 61.300 -0.352 0.000 1.382 219 I CB -0.122 37.529 38.000 -0.582 0.000 1.060 219 I HN 0.437 8.644 8.210 -0.005 0.000 0.418 220 L N -2.392 118.707 121.223 -0.207 0.000 2.017 220 L HA -0.454 nan 4.340 nan 0.000 0.208 220 L C 2.029 178.855 176.870 -0.074 0.000 1.073 220 L CA 3.946 58.692 54.840 -0.155 0.000 0.745 220 L CB -0.460 41.518 42.059 -0.134 0.000 0.894 220 L HN -0.266 7.828 8.230 -0.210 0.010 0.432 221 Q N -1.327 118.457 119.800 -0.026 0.000 2.050 221 Q HA -0.463 nan 4.340 nan 0.000 0.202 221 Q C 2.438 178.452 176.000 0.024 0.000 0.980 221 Q CA 3.291 59.099 55.803 0.008 0.000 0.840 221 Q CB -0.205 28.556 28.738 0.038 0.000 0.898 221 Q HN -0.559 7.628 8.270 -0.019 0.071 0.424 222 A N -0.189 122.668 122.820 0.063 0.000 1.917 222 A HA -0.304 nan 4.320 nan 0.000 0.219 222 A C 2.082 179.687 177.584 0.034 0.000 1.182 222 A CA 3.129 55.220 52.037 0.089 0.000 0.633 222 A CB -0.808 18.294 19.000 0.170 0.000 0.819 222 A HN 0.250 8.447 8.150 0.078 0.000 0.448 223 I N -1.626 118.947 120.570 0.005 0.000 2.202 223 I HA -0.562 nan 4.170 nan 0.000 0.242 223 I C 1.951 178.096 176.117 0.046 0.000 1.091 223 I CA 4.305 65.623 61.300 0.030 0.000 1.368 223 I CB -0.302 37.634 38.000 -0.106 0.000 1.058 223 I HN 0.140 8.331 8.210 -0.031 0.000 0.410 224 E N -0.987 119.208 120.200 -0.009 0.000 2.219 224 E HA -0.389 nan 4.350 nan 0.000 0.198 224 E C 2.681 179.273 176.600 -0.013 0.000 0.998 224 E CA 3.245 59.637 56.400 -0.013 0.000 0.818 224 E CB -0.647 29.040 29.700 -0.023 0.000 0.741 224 E HN 0.156 8.436 8.360 -0.026 0.064 0.477 225 N N -1.509 117.178 118.700 -0.021 0.000 2.428 225 N HA -0.024 nan 4.740 nan 0.000 0.181 225 N C 1.568 177.017 175.510 -0.102 0.000 1.028 225 N CA 2.030 55.052 53.050 -0.047 0.000 0.877 225 N CB 0.632 39.098 38.487 -0.035 0.000 1.064 225 N HN -0.414 7.807 8.380 -0.012 0.152 0.434 226 E N -1.834 118.266 120.200 -0.167 0.000 2.274 226 E HA -0.044 nan 4.350 nan 0.000 0.194 226 E C 0.047 176.260 176.600 -0.645 0.000 0.996 226 E CA 1.739 57.895 56.400 -0.407 0.000 0.840 226 E CB 0.961 30.346 29.700 -0.524 0.000 0.772 226 E HN -0.179 8.115 8.360 -0.110 0.000 0.491 227 F N -1.429 118.393 119.950 -0.213 0.000 2.556 227 F HA 0.179 nan 4.527 nan 0.000 0.327 227 F C -1.622 174.094 175.800 -0.140 0.000 1.059 227 F CA -0.557 57.326 58.000 -0.194 0.000 0.953 227 F CB 2.615 41.467 39.000 -0.247 0.000 1.227 227 F HN -0.319 7.925 8.300 -0.020 0.044 0.478 228 S N -0.048 115.709 115.700 0.095 0.000 2.568 228 S HA 0.241 nan 4.470 nan 0.000 0.293 228 S C 0.242 174.828 174.600 -0.024 0.000 1.089 228 S CA -1.464 56.741 58.200 0.010 0.000 0.945 228 S CB 2.607 65.794 63.200 -0.021 0.000 1.077 228 S HN 0.162 8.563 8.310 0.151 0.000 0.485 229 G N 4.457 113.217 108.800 -0.067 0.000 2.574 229 G HA2 -0.490 nan 3.960 nan 0.000 0.282 229 G HA3 -0.490 nan 3.960 nan 0.000 0.282 229 G C 0.157 174.945 174.900 -0.187 0.000 1.257 229 G CA 0.601 45.629 45.100 -0.121 0.000 0.956 229 G HN 0.218 8.473 8.290 -0.058 0.000 0.560 230 D N 1.501 121.709 120.400 -0.319 0.000 2.154 230 D HA -0.283 nan 4.640 nan 0.000 0.190 230 D C 2.054 178.072 176.300 -0.470 0.000 1.003 230 D CA 3.278 56.902 54.000 -0.626 0.000 0.849 230 D CB -0.213 39.948 40.800 -1.066 0.000 0.942 230 D HN 0.181 8.373 8.370 -0.296 0.000 0.446 231 I N -0.676 119.759 120.570 -0.224 0.000 2.394 231 I HA -0.338 nan 4.170 nan 0.000 0.251 231 I C 1.035 177.029 176.117 -0.204 0.000 1.136 231 I CA 1.805 63.068 61.300 -0.061 0.000 1.425 231 I CB 0.049 38.060 38.000 0.018 0.000 1.079 231 I HN -0.211 7.881 8.210 -0.198 0.000 0.425 232 K N -0.339 119.960 120.400 -0.169 0.000 2.063 232 K HA -0.421 nan 4.320 nan 0.000 0.208 232 K C 2.298 178.799 176.600 -0.165 0.000 1.048 232 K CA 3.661 59.844 56.287 -0.174 0.000 0.928 232 K CB -0.738 31.737 32.500 -0.042 0.000 0.713 232 K HN -0.340 7.763 8.250 -0.106 0.083 0.442 233 N N -1.547 117.076 118.700 -0.129 0.000 2.300 233 N HA -0.167 nan 4.740 nan 0.000 0.179 233 N C 2.488 177.974 175.510 -0.040 0.000 1.016 233 N CA 2.822 55.825 53.050 -0.077 0.000 0.876 233 N CB -0.064 38.380 38.487 -0.073 0.000 0.979 233 N HN -0.220 7.972 8.380 -0.151 0.098 0.432 234 G N 1.018 109.806 108.800 -0.020 0.000 2.421 234 G HA2 -0.249 nan 3.960 nan 0.000 0.216 234 G HA3 -0.249 nan 3.960 nan 0.000 0.216 234 G C 0.760 175.618 174.900 -0.069 0.000 1.171 234 G CA 1.856 46.988 45.100 0.052 0.000 0.775 234 G HN 0.113 8.285 8.290 -0.054 0.085 0.543 235 L N 0.967 122.089 121.223 -0.168 0.000 2.072 235 L HA -0.261 nan 4.340 nan 0.000 0.205 235 L C 1.976 178.727 176.870 -0.199 0.000 1.079 235 L CA 2.522 57.224 54.840 -0.231 0.000 0.752 235 L CB 0.017 41.803 42.059 -0.455 0.000 0.906 235 L HN -0.032 8.075 8.230 -0.204 0.000 0.436 236 L N -2.349 118.766 121.223 -0.180 0.000 2.201 236 L HA -0.376 nan 4.340 nan 0.000 0.212 236 L C 1.684 178.474 176.870 -0.134 0.000 1.105 236 L CA 2.895 57.644 54.840 -0.150 0.000 0.775 236 L CB -0.722 41.277 42.059 -0.100 0.000 0.913 236 L HN 0.030 8.151 8.230 -0.181 0.000 0.440 237 A N -0.338 122.399 122.820 -0.138 0.000 1.972 237 A HA -0.312 nan 4.320 nan 0.000 0.219 237 A C 1.781 179.134 177.584 -0.384 0.000 1.169 237 A CA 3.367 55.208 52.037 -0.328 0.000 0.635 237 A CB -1.111 17.694 19.000 -0.324 0.000 0.810 237 A HN -0.272 7.807 8.150 -0.099 0.012 0.446 238 I N -1.838 118.596 120.570 -0.226 0.000 2.233 238 I HA -0.447 nan 4.170 nan 0.000 0.243 238 I C 1.766 177.766 176.117 -0.194 0.000 1.093 238 I CA 3.736 64.936 61.300 -0.166 0.000 1.380 238 I CB -0.060 37.895 38.000 -0.076 0.000 1.067 238 I HN -0.790 7.288 8.210 -0.182 0.023 0.413 239 V N 0.649 120.449 119.914 -0.191 0.000 2.255 239 V HA -0.553 nan 4.120 nan 0.000 0.247 239 V C 1.976 177.944 176.094 -0.210 0.000 1.051 239 V CA 4.958 67.102 62.300 -0.262 0.000 1.018 239 V CB -1.080 30.464 31.823 -0.465 0.000 0.641 239 V HN -0.547 7.528 8.190 -0.192 0.000 0.445 240 K N -1.019 119.271 120.400 -0.184 0.000 2.063 240 K HA -0.415 nan 4.320 nan 0.000 0.208 240 K C 2.419 178.930 176.600 -0.147 0.000 1.048 240 K CA 3.485 59.705 56.287 -0.110 0.000 0.928 240 K CB -0.419 32.089 32.500 0.012 0.000 0.713 240 K HN 0.264 8.403 8.250 -0.186 0.000 0.442 241 S N -0.362 115.182 115.700 -0.259 0.000 2.400 241 S HA -0.293 nan 4.470 nan 0.000 0.232 241 S C 2.187 176.668 174.600 -0.198 0.000 1.025 241 S CA 3.727 61.810 58.200 -0.194 0.000 0.993 241 S CB -0.225 62.894 63.200 -0.134 0.000 0.808 241 S HN 0.039 8.033 8.310 -0.335 0.115 0.478 242 V N 0.147 119.836 119.914 -0.375 0.000 2.407 242 V HA -0.204 nan 4.120 nan 0.000 0.245 242 V C 1.459 177.517 176.094 -0.060 0.000 1.041 242 V CA 2.760 64.796 62.300 -0.440 0.000 1.040 242 V CB -0.520 31.050 31.823 -0.422 0.000 0.671 242 V HN -0.514 7.356 8.190 -0.321 0.128 0.455 243 E N -2.183 118.009 120.200 -0.013 0.000 2.033 243 E HA -0.034 nan 4.350 nan 0.000 0.189 243 E C 0.392 177.025 176.600 0.055 0.000 0.979 243 E CA 1.111 57.558 56.400 0.079 0.000 0.802 243 E CB 1.022 30.740 29.700 0.030 0.000 0.763 243 E HN -0.006 8.323 8.360 -0.052 0.000 0.449 244 N N -0.556 118.137 118.700 -0.011 0.000 2.664 244 N HA 0.155 nan 4.740 nan 0.000 0.268 244 N C -0.749 174.716 175.510 -0.076 0.000 1.222 244 N CA -0.450 52.569 53.050 -0.053 0.000 0.805 244 N CB 1.354 39.849 38.487 0.014 0.000 1.399 244 N HN -0.223 8.141 8.380 -0.026 0.000 0.547 245 R N 5.486 125.875 120.500 -0.184 0.000 2.105 245 R HA -0.317 nan 4.340 nan 0.000 0.239 245 R C 1.381 177.756 176.300 0.126 0.000 1.135 245 R CA 3.378 59.434 56.100 -0.073 0.000 0.967 245 R CB -0.081 30.178 30.300 -0.068 0.000 0.861 245 R HN 0.460 8.581 8.270 -0.249 0.000 0.442 246 F N -3.456 116.648 119.950 0.257 0.000 2.171 246 F HA -0.247 nan 4.527 nan 0.000 0.300 246 F C 1.496 177.429 175.800 0.221 0.000 1.090 246 F CA 1.459 59.620 58.000 0.269 0.000 1.293 246 F CB -1.163 37.947 39.000 0.183 0.000 1.013 246 F HN -0.477 7.515 8.300 -0.714 -0.121 0.486 247 A N -0.890 122.102 122.820 0.286 0.000 1.968 247 A HA -0.276 nan 4.320 nan 0.000 0.217 247 A C 1.688 179.336 177.584 0.106 0.000 1.169 247 A CA 2.485 54.618 52.037 0.160 0.000 0.638 247 A CB -0.963 18.085 19.000 0.081 0.000 0.812 247 A HN -0.599 7.881 8.150 0.217 -0.200 0.446 248 Y N 0.222 120.508 120.300 -0.023 0.000 2.128 248 Y HA -0.478 nan 4.550 nan 0.000 0.284 248 Y C 1.611 177.437 175.900 -0.124 0.000 1.154 248 Y CA 3.870 61.879 58.100 -0.151 0.000 1.149 248 Y CB -0.005 38.235 38.460 -0.366 0.000 0.976 248 Y HN -0.617 7.764 8.280 0.168 0.000 0.505 249 F N -2.957 117.035 119.950 0.070 0.000 2.293 249 F HA -0.269 nan 4.527 nan 0.000 0.297 249 F C 1.734 177.569 175.800 0.057 0.000 1.089 249 F CA 3.080 61.090 58.000 0.017 0.000 1.377 249 F CB -0.613 38.495 39.000 0.179 0.000 1.051 249 F HN -0.508 7.893 8.300 0.168 0.000 0.511 250 A N -0.775 122.233 122.820 0.313 0.000 1.972 250 A HA -0.334 nan 4.320 nan 0.000 0.219 250 A C 2.302 180.058 177.584 0.287 0.000 1.169 250 A CA 3.281 55.553 52.037 0.393 0.000 0.635 250 A CB -1.087 18.117 19.000 0.339 0.000 0.810 250 A HN 0.068 8.418 8.150 0.332 0.000 0.446 251 E N -1.267 118.980 120.200 0.078 0.000 2.028 251 E HA -0.306 nan 4.350 nan 0.000 0.190 251 E C 2.602 179.046 176.600 -0.260 0.000 0.984 251 E CA 3.011 59.350 56.400 -0.101 0.000 0.800 251 E CB 0.057 29.727 29.700 -0.051 0.000 0.758 251 E HN -0.286 8.090 8.360 0.049 0.013 0.448 252 R N -1.016 119.406 120.500 -0.130 0.000 2.091 252 R HA -0.277 nan 4.340 nan 0.000 0.238 252 R C 2.959 179.276 176.300 0.028 0.000 1.136 252 R CA 2.117 58.202 56.100 -0.025 0.000 0.959 252 R CB -0.503 29.724 30.300 -0.122 0.000 0.856 252 R HN -0.271 7.863 8.270 -0.226 0.000 0.437 253 L N -2.340 118.920 121.223 0.062 0.000 2.083 253 L HA -0.367 nan 4.340 nan 0.000 0.209 253 L C 1.782 178.642 176.870 -0.017 0.000 1.083 253 L CA 3.099 57.967 54.840 0.047 0.000 0.752 253 L CB -0.495 41.600 42.059 0.059 0.000 0.899 253 L HN 0.388 8.682 8.230 0.107 0.000 0.433 254 H N -0.607 118.357 119.070 -0.176 0.000 2.389 254 H HA -0.351 nan 4.556 nan 0.000 0.299 254 H C 2.015 177.128 175.328 -0.359 0.000 1.081 254 H CA 3.903 59.666 56.048 -0.475 0.000 1.345 254 H CB 0.343 29.443 29.762 -1.103 0.000 1.393 254 H HN -0.543 7.684 8.280 0.049 0.083 0.520 255 H N -2.553 116.478 119.070 -0.065 0.000 2.512 255 H HA -0.107 nan 4.556 nan 0.000 0.279 255 H C 2.264 177.551 175.328 -0.067 0.000 0.999 255 H CA 1.390 57.396 56.048 -0.069 0.000 1.283 255 H CB -0.123 29.639 29.762 0.000 0.000 1.421 255 H HN -0.387 7.604 8.280 -0.274 0.125 0.554 256 A N 0.769 123.613 122.820 0.040 0.000 1.930 256 A HA -0.176 nan 4.320 nan 0.000 0.217 256 A C 0.842 178.434 177.584 0.014 0.000 1.175 256 A CA 2.993 55.052 52.037 0.036 0.000 0.627 256 A CB -0.478 18.545 19.000 0.039 0.000 0.815 256 A HN -0.363 7.664 8.150 0.019 0.134 0.443 257 M N -4.781 114.802 119.600 -0.030 0.000 2.428 257 M HA -0.012 nan 4.480 nan 0.000 0.239 257 M C -0.328 175.974 176.300 0.003 0.000 1.121 257 M CA 0.079 55.388 55.300 0.015 0.000 1.019 257 M CB 0.655 33.312 32.600 0.096 0.000 1.485 257 M HN -0.630 7.590 8.290 -0.083 0.020 0.484 258 K N -0.098 120.259 120.400 -0.072 0.000 2.154 258 K HA 0.048 nan 4.320 nan 0.000 0.264 258 K C 0.388 176.986 176.600 -0.003 0.000 1.008 258 K CA 0.704 56.953 56.287 -0.064 0.000 0.937 258 K CB 0.538 32.982 32.500 -0.094 0.000 1.002 258 K HN -0.669 7.373 8.250 -0.067 0.168 0.469 259 G N 3.472 112.277 108.800 0.009 0.000 2.598 259 G HA2 -0.331 nan 3.960 nan 0.000 0.269 259 G HA3 -0.331 nan 3.960 nan 0.000 0.269 259 G C -1.529 173.379 174.900 0.012 0.000 1.289 259 G CA -0.228 44.880 45.100 0.013 0.000 0.926 259 G HN 0.206 8.502 8.290 0.011 0.000 0.567 260 L N 2.243 123.473 121.223 0.011 0.000 2.499 260 L HA -0.106 nan 4.340 nan 0.000 0.273 260 L C 0.772 177.651 176.870 0.014 0.000 1.195 260 L CA 1.463 56.309 54.840 0.010 0.000 0.882 260 L CB -0.693 41.370 42.059 0.007 0.000 1.133 260 L HN 0.380 8.616 8.230 0.010 0.000 0.483 261 G N 3.409 112.218 108.800 0.016 0.000 2.697 261 G HA2 -0.356 nan 3.960 nan 0.000 0.240 261 G HA3 -0.356 nan 3.960 nan 0.000 0.240 261 G C -1.681 173.239 174.900 0.033 0.000 1.346 261 G CA -0.207 44.908 45.100 0.024 0.000 0.887 261 G HN 0.306 8.603 8.290 0.013 0.000 0.569 262 T N -0.806 113.774 114.554 0.045 0.000 2.903 262 T HA 0.310 nan 4.350 nan 0.000 0.299 262 T C -1.732 173.002 174.700 0.057 0.000 1.093 262 T CA -0.580 61.555 62.100 0.058 0.000 1.002 262 T CB 3.362 72.286 68.868 0.093 0.000 1.127 262 T HN 0.081 8.346 8.240 0.043 0.000 0.488 263 S N 1.987 117.723 115.700 0.059 0.000 2.665 263 S HA 0.350 nan 4.470 nan 0.000 0.230 263 S C 0.644 175.293 174.600 0.081 0.000 1.326 263 S CA -2.841 55.394 58.200 0.058 0.000 1.055 263 S CB 0.096 63.327 63.200 0.051 0.000 1.178 263 S HN 0.375 8.609 8.310 0.056 0.109 0.489 264 D N 8.099 128.557 120.400 0.097 0.000 2.263 264 D HA -0.307 nan 4.640 nan 0.000 0.208 264 D C 1.357 177.738 176.300 0.134 0.000 0.971 264 D CA 3.553 57.645 54.000 0.153 0.000 0.867 264 D CB 0.026 40.899 40.800 0.123 0.000 0.929 264 D HN -0.060 8.309 8.370 0.083 0.051 0.492 265 K N -1.858 118.596 120.400 0.090 0.000 2.062 265 K HA -0.114 nan 4.320 nan 0.000 0.205 265 K C 2.359 179.017 176.600 0.098 0.000 1.051 265 K CA 2.981 59.318 56.287 0.082 0.000 0.941 265 K CB -0.575 31.956 32.500 0.052 0.000 0.719 265 K HN 0.113 8.321 8.250 0.075 0.086 0.440 266 T N 3.829 118.439 114.554 0.092 0.000 2.777 266 T HA -0.172 nan 4.350 nan 0.000 0.266 266 T C 1.708 176.474 174.700 0.109 0.000 1.040 266 T CA 4.134 66.295 62.100 0.101 0.000 1.141 266 T CB -0.353 68.569 68.868 0.090 0.000 0.868 266 T HN -0.687 7.602 8.240 0.082 0.000 0.444 267 L N 2.006 123.290 121.223 0.102 0.000 1.961 267 L HA -0.322 nan 4.340 nan 0.000 0.210 267 L C 1.176 178.111 176.870 0.108 0.000 1.072 267 L CA 3.231 58.122 54.840 0.085 0.000 0.749 267 L CB -0.261 41.852 42.059 0.091 0.000 0.889 267 L HN -0.354 7.872 8.230 0.104 0.066 0.432 268 I N -2.315 118.354 120.570 0.166 0.000 2.118 268 I HA -0.681 nan 4.170 nan 0.000 0.241 268 I C 1.802 178.058 176.117 0.232 0.000 1.070 268 I CA 4.438 65.853 61.300 0.191 0.000 1.327 268 I CB -0.422 37.715 38.000 0.230 0.000 1.034 268 I HN 0.213 8.440 8.210 0.196 0.101 0.405 269 R N -0.472 120.185 120.500 0.261 0.000 2.094 269 R HA -0.363 nan 4.340 nan 0.000 0.239 269 R C 2.845 179.288 176.300 0.239 0.000 1.137 269 R CA 3.670 59.957 56.100 0.311 0.000 0.943 269 R CB -0.123 30.256 30.300 0.132 0.000 0.850 269 R HN -0.539 7.854 8.270 0.205 0.000 0.433 270 I N -0.583 120.069 120.570 0.137 0.000 2.286 270 I HA -0.429 nan 4.170 nan 0.000 0.245 270 I C 1.823 177.936 176.117 -0.007 0.000 1.104 270 I CA 3.803 65.131 61.300 0.047 0.000 1.397 270 I CB -0.018 38.031 38.000 0.081 0.000 1.072 270 I HN 0.120 8.409 8.210 0.133 0.000 0.417 271 L N -0.766 120.465 121.223 0.014 0.000 2.046 271 L HA -0.438 nan 4.340 nan 0.000 0.208 271 L C 2.634 179.483 176.870 -0.033 0.000 1.077 271 L CA 3.620 58.444 54.840 -0.027 0.000 0.747 271 L CB -0.469 41.569 42.059 -0.036 0.000 0.896 271 L HN -0.466 7.791 8.230 0.045 0.000 0.432 272 V N -1.835 118.074 119.914 -0.008 0.000 2.283 272 V HA -0.410 nan 4.120 nan 0.000 0.243 272 V C 2.448 178.517 176.094 -0.042 0.000 1.039 272 V CA 4.411 66.662 62.300 -0.083 0.000 1.016 272 V CB -0.739 30.951 31.823 -0.222 0.000 0.650 272 V HN -0.002 8.216 8.190 0.046 0.000 0.449 273 S N 0.411 116.167 115.700 0.092 0.000 2.399 273 S HA -0.278 nan 4.470 nan 0.000 0.231 273 S C 2.304 176.895 174.600 -0.014 0.000 1.022 273 S CA 3.734 61.990 58.200 0.092 0.000 0.983 273 S CB -0.186 63.125 63.200 0.184 0.000 0.803 273 S HN 0.027 8.449 8.310 0.187 0.000 0.480 274 R N -0.587 119.867 120.500 -0.077 0.000 2.300 274 R HA 0.218 nan 4.340 nan 0.000 0.199 274 R C 1.560 177.824 176.300 -0.061 0.000 0.920 274 R CA 0.146 56.183 56.100 -0.104 0.000 1.046 274 R CB -0.063 30.114 30.300 -0.205 0.000 0.984 274 R HN -0.231 7.992 8.270 -0.078 0.000 0.493 275 S N -0.064 115.602 115.700 -0.056 0.000 2.402 275 S HA -0.302 nan 4.470 nan 0.000 0.233 275 S C 0.964 175.539 174.600 -0.041 0.000 1.030 275 S CA 3.997 62.166 58.200 -0.052 0.000 1.003 275 S CB -0.289 62.873 63.200 -0.063 0.000 0.813 275 S HN -0.424 7.803 8.310 -0.058 0.049 0.477 276 E N -0.780 119.400 120.200 -0.034 0.000 2.548 276 E HA 0.154 nan 4.350 nan 0.000 0.206 276 E C -0.036 176.561 176.600 -0.006 0.000 1.005 276 E CA -0.107 56.279 56.400 -0.024 0.000 0.951 276 E CB 0.269 29.950 29.700 -0.031 0.000 1.035 276 E HN 0.035 8.373 8.360 -0.036 0.000 0.470 277 I N -1.650 118.921 120.570 0.002 0.000 3.632 277 I HA -0.025 nan 4.170 nan 0.000 0.246 277 I C -0.304 175.844 176.117 0.051 0.000 1.125 277 I CA 1.288 62.607 61.300 0.033 0.000 1.519 277 I CB 1.883 39.910 38.000 0.045 0.000 1.555 277 I HN -0.125 7.890 8.210 -0.012 0.188 0.452 278 D N -3.589 116.841 120.400 0.050 0.000 2.672 278 D HA 0.140 nan 4.640 nan 0.000 0.287 278 D C 0.957 177.231 176.300 -0.045 0.000 1.559 278 D CA -0.622 53.403 54.000 0.041 0.000 0.796 278 D CB -0.763 40.202 40.800 0.276 0.000 1.181 278 D HN -0.458 7.931 8.370 0.031 0.000 0.458 279 L N 1.600 122.798 121.223 -0.042 0.000 2.187 279 L HA -0.323 nan 4.340 nan 0.000 0.213 279 L C 0.573 177.400 176.870 -0.072 0.000 1.100 279 L CA 2.895 57.705 54.840 -0.051 0.000 0.765 279 L CB -0.429 41.601 42.059 -0.049 0.000 0.904 279 L HN -0.268 7.942 8.230 -0.032 0.000 0.437 280 A N -1.431 121.333 122.820 -0.093 0.000 1.858 280 A HA -0.414 nan 4.320 nan 0.000 0.216 280 A C 1.692 179.176 177.584 -0.167 0.000 1.190 280 A CA 3.597 55.575 52.037 -0.098 0.000 0.617 280 A CB -1.098 17.849 19.000 -0.088 0.000 0.827 280 A HN 0.187 8.255 8.150 -0.087 0.030 0.443 281 N N -1.036 117.456 118.700 -0.346 0.000 2.188 281 N HA -0.270 nan 4.740 nan 0.000 0.184 281 N C 2.093 177.336 175.510 -0.444 0.000 1.018 281 N CA 3.518 56.186 53.050 -0.637 0.000 0.858 281 N CB -0.162 37.351 38.487 -1.623 0.000 0.989 281 N HN -0.750 7.423 8.380 -0.345 0.000 0.426 282 I N 0.711 121.142 120.570 -0.232 0.000 2.286 282 I HA -0.584 nan 4.170 nan 0.000 0.248 282 I C 1.612 177.799 176.117 0.116 0.000 1.115 282 I CA 4.317 65.676 61.300 0.099 0.000 1.392 282 I CB -0.290 37.819 38.000 0.181 0.000 1.065 282 I HN 0.135 8.187 8.210 -0.264 0.000 0.418 283 K N -1.363 119.060 120.400 0.039 0.000 2.097 283 K HA -0.384 nan 4.320 nan 0.000 0.206 283 K C 2.261 178.940 176.600 0.132 0.000 1.049 283 K CA 3.804 60.138 56.287 0.079 0.000 0.933 283 K CB -0.362 32.154 32.500 0.026 0.000 0.717 283 K HN 0.090 8.246 8.250 -0.023 0.080 0.442 284 E N -1.520 118.715 120.200 0.060 0.000 2.046 284 E HA -0.221 nan 4.350 nan 0.000 0.190 284 E C 2.176 178.830 176.600 0.089 0.000 0.982 284 E CA 2.974 59.410 56.400 0.060 0.000 0.800 284 E CB -0.521 29.179 29.700 0.001 0.000 0.756 284 E HN -0.510 7.752 8.360 -0.008 0.093 0.449 285 T N 2.578 117.191 114.554 0.098 0.000 2.881 285 T HA -0.231 nan 4.350 nan 0.000 0.270 285 T C 1.818 176.569 174.700 0.085 0.000 1.068 285 T CA 4.720 66.880 62.100 0.101 0.000 1.131 285 T CB -0.769 68.209 68.868 0.183 0.000 0.871 285 T HN -0.209 8.072 8.240 0.069 0.000 0.479 286 F N 2.319 122.302 119.950 0.054 0.000 2.098 286 F HA -0.348 nan 4.527 nan 0.000 0.294 286 F C 0.773 176.635 175.800 0.104 0.000 1.107 286 F CA 3.593 61.659 58.000 0.110 0.000 1.234 286 F CB 0.319 39.395 39.000 0.126 0.000 1.002 286 F HN -0.416 7.961 8.300 0.324 0.118 0.472 287 Q N -0.349 119.663 119.800 0.353 0.000 2.045 287 Q HA -0.533 nan 4.340 nan 0.000 0.206 287 Q C 2.199 178.234 176.000 0.058 0.000 0.991 287 Q CA 3.496 59.448 55.803 0.248 0.000 0.851 287 Q CB -0.280 28.593 28.738 0.224 0.000 0.911 287 Q HN -0.461 8.057 8.270 0.413 0.000 0.418 288 A N -0.915 121.912 122.820 0.012 0.000 1.903 288 A HA -0.292 nan 4.320 nan 0.000 0.219 288 A C 2.120 179.602 177.584 -0.169 0.000 1.191 288 A CA 2.849 54.856 52.037 -0.051 0.000 0.638 288 A CB -0.698 18.282 19.000 -0.035 0.000 0.823 288 A HN -0.174 8.008 8.150 0.052 0.000 0.451 289 M N -4.115 115.276 119.600 -0.348 0.000 2.349 289 M HA -0.232 nan 4.480 nan 0.000 0.266 289 M C 1.103 176.932 176.300 -0.786 0.000 1.076 289 M CA 2.880 57.775 55.300 -0.676 0.000 1.126 289 M CB 0.867 32.801 32.600 -1.110 0.000 1.392 289 M HN -0.240 7.864 8.290 -0.310 0.000 0.440 290 Y N -4.796 115.327 120.300 -0.294 0.000 2.471 290 Y HA 0.145 nan 4.550 nan 0.000 0.249 290 Y C 1.127 177.016 175.900 -0.019 0.000 1.116 290 Y CA -0.364 57.565 58.100 -0.285 0.000 1.240 290 Y CB 1.190 39.214 38.460 -0.727 0.000 1.251 290 Y HN -0.470 7.465 8.280 -0.320 0.153 0.527 291 G N -0.085 108.797 108.800 0.137 0.000 4.165 291 G HA2 -0.416 nan 3.960 nan 0.000 0.211 291 G HA3 -0.416 nan 3.960 nan 0.000 0.211 291 G C -0.574 174.465 174.900 0.233 0.000 1.469 291 G CA 0.184 45.382 45.100 0.165 0.000 0.964 291 G HN 0.186 8.511 8.290 0.059 0.000 0.613 292 K N 2.793 123.418 120.400 0.374 0.000 2.168 292 K HA 0.127 nan 4.320 nan 0.000 0.258 292 K C -1.206 175.735 176.600 0.568 0.000 1.010 292 K CA -0.450 56.097 56.287 0.435 0.000 0.929 292 K CB 0.895 33.683 32.500 0.481 0.000 0.998 292 K HN -0.248 8.199 8.250 0.456 0.077 0.479 293 S N 0.536 116.504 115.700 0.446 0.000 2.603 293 S HA -0.004 nan 4.470 nan 0.000 0.268 293 S C 1.442 176.286 174.600 0.406 0.000 1.317 293 S CA -0.997 57.445 58.200 0.403 0.000 1.012 293 S CB 1.206 64.568 63.200 0.271 0.000 0.926 293 S HN -0.068 8.721 8.310 0.333 -0.279 0.539 294 L N 6.568 127.841 121.223 0.084 0.000 2.083 294 L HA -0.245 nan 4.340 nan 0.000 0.209 294 L C 0.762 177.582 176.870 -0.085 0.000 1.083 294 L CA 2.775 57.382 54.840 -0.388 0.000 0.752 294 L CB -0.221 41.535 42.059 -0.506 0.000 0.899 294 L HN 0.491 8.814 8.230 0.155 0.000 0.433 295 Y N -0.761 119.491 120.300 -0.080 0.000 2.081 295 Y HA -0.637 nan 4.550 nan 0.000 0.280 295 Y C 1.260 177.126 175.900 -0.058 0.000 1.163 295 Y CA 4.636 62.672 58.100 -0.106 0.000 1.135 295 Y CB -0.378 37.996 38.460 -0.142 0.000 0.970 295 Y HN -0.567 7.813 8.280 0.184 0.010 0.498 296 E N -1.488 118.857 120.200 0.241 0.000 2.077 296 E HA -0.473 nan 4.350 nan 0.000 0.193 296 E C 2.407 179.002 176.600 -0.008 0.000 0.989 296 E CA 2.808 59.292 56.400 0.139 0.000 0.800 296 E CB -0.595 29.200 29.700 0.158 0.000 0.746 296 E HN -0.260 8.293 8.360 0.321 0.000 0.452 297 F N -0.117 119.819 119.950 -0.024 0.000 2.065 297 F HA -0.403 nan 4.527 nan 0.000 0.298 297 F C 2.006 177.723 175.800 -0.138 0.000 1.112 297 F CA 4.421 62.388 58.000 -0.055 0.000 1.212 297 F CB 0.058 39.016 39.000 -0.070 0.000 0.975 297 F HN -0.233 8.272 8.300 0.342 0.000 0.476 298 I N -1.497 119.053 120.570 -0.032 0.000 2.163 298 I HA -0.687 nan 4.170 nan 0.000 0.243 298 I C 1.559 177.546 176.117 -0.216 0.000 1.085 298 I CA 4.381 65.579 61.300 -0.170 0.000 1.347 298 I CB -0.385 37.432 38.000 -0.305 0.000 1.044 298 I HN -0.026 8.158 8.210 -0.042 0.000 0.408 299 A N -1.273 121.382 122.820 -0.275 0.000 1.986 299 A HA -0.390 nan 4.320 nan 0.000 0.220 299 A C 1.449 178.950 177.584 -0.139 0.000 1.171 299 A CA 3.173 55.069 52.037 -0.235 0.000 0.640 299 A CB -0.802 18.074 19.000 -0.206 0.000 0.811 299 A HN 0.044 8.007 8.150 -0.313 0.000 0.451 300 D N -1.737 118.586 120.400 -0.128 0.000 2.149 300 D HA -0.067 nan 4.640 nan 0.000 0.206 300 D C 1.936 178.187 176.300 -0.082 0.000 0.967 300 D CA 1.687 55.620 54.000 -0.111 0.000 0.848 300 D CB 0.210 40.910 40.800 -0.166 0.000 0.998 300 D HN -0.410 7.866 8.370 -0.143 0.009 0.474 301 D N -1.001 119.359 120.400 -0.067 0.000 2.234 301 D HA -0.023 nan 4.640 nan 0.000 0.205 301 D C 0.273 176.565 176.300 -0.013 0.000 0.962 301 D CA 1.858 55.844 54.000 -0.023 0.000 0.855 301 D CB 0.995 41.809 40.800 0.022 0.000 0.951 301 D HN -0.277 8.048 8.370 -0.074 0.000 0.500 302 C N -2.355 116.911 119.300 -0.056 0.000 2.407 302 C HA 0.336 nan 4.460 nan 0.000 0.366 302 C C -1.542 173.430 174.990 -0.030 0.000 1.213 302 C CA -2.001 56.993 59.018 -0.040 0.000 2.011 302 C CB 2.103 29.697 27.740 -0.244 0.000 2.306 302 C HN -0.213 7.958 8.230 -0.097 0.000 0.527 303 S N 0.632 116.358 115.700 0.042 0.000 2.671 303 S HA 0.170 nan 4.470 nan 0.000 0.277 303 S C 0.004 174.627 174.600 0.038 0.000 1.165 303 S CA -0.524 57.687 58.200 0.019 0.000 0.822 303 S CB 2.884 66.100 63.200 0.026 0.000 1.150 303 S HN 0.025 8.435 8.310 0.166 0.000 0.479 304 G N 1.050 109.844 108.800 -0.011 0.000 2.566 304 G HA2 -0.438 nan 3.960 nan 0.000 0.280 304 G HA3 -0.438 nan 3.960 nan 0.000 0.280 304 G C 0.044 174.888 174.900 -0.095 0.000 1.225 304 G CA 0.891 45.964 45.100 -0.045 0.000 0.966 304 G HN 0.467 8.745 8.290 -0.019 0.000 0.560 305 D N 2.377 122.661 120.400 -0.193 0.000 2.234 305 D HA -0.069 nan 4.640 nan 0.000 0.205 305 D C 1.499 177.675 176.300 -0.207 0.000 0.962 305 D CA 2.750 56.525 54.000 -0.375 0.000 0.855 305 D CB -0.074 40.157 40.800 -0.949 0.000 0.951 305 D HN 0.232 8.480 8.370 -0.203 0.000 0.500 306 Y N 1.043 121.251 120.300 -0.153 0.000 2.114 306 Y HA -0.467 nan 4.550 nan 0.000 0.282 306 Y C 1.142 177.040 175.900 -0.004 0.000 1.165 306 Y CA 2.467 60.592 58.100 0.042 0.000 1.148 306 Y CB -0.250 38.240 38.460 0.049 0.000 0.972 306 Y HN -0.437 7.858 8.280 0.071 0.027 0.504 307 K N -1.738 118.543 120.400 -0.199 0.000 2.032 307 K HA -0.466 nan 4.320 nan 0.000 0.209 307 K C 2.048 178.504 176.600 -0.239 0.000 1.048 307 K CA 3.678 59.783 56.287 -0.303 0.000 0.927 307 K CB -0.339 32.049 32.500 -0.186 0.000 0.712 307 K HN -0.602 7.536 8.250 -0.028 0.096 0.441 308 D N -0.081 120.233 120.400 -0.145 0.000 2.117 308 D HA -0.261 nan 4.640 nan 0.000 0.197 308 D C 2.549 178.817 176.300 -0.054 0.000 0.987 308 D CA 3.184 57.127 54.000 -0.094 0.000 0.829 308 D CB -0.388 40.376 40.800 -0.060 0.000 0.961 308 D HN -0.759 7.464 8.370 -0.127 0.071 0.460 309 L N 0.146 121.371 121.223 0.003 0.000 2.017 309 L HA -0.274 nan 4.340 nan 0.000 0.208 309 L C 1.633 178.489 176.870 -0.025 0.000 1.073 309 L CA 3.237 58.118 54.840 0.069 0.000 0.745 309 L CB -0.194 42.010 42.059 0.241 0.000 0.894 309 L HN 0.066 8.301 8.230 0.008 0.000 0.432 310 L N -1.376 119.774 121.223 -0.122 0.000 2.017 310 L HA -0.346 nan 4.340 nan 0.000 0.208 310 L C 2.548 179.301 176.870 -0.194 0.000 1.073 310 L CA 3.625 58.351 54.840 -0.190 0.000 0.745 310 L CB -0.507 41.335 42.059 -0.361 0.000 0.894 310 L HN -0.398 7.739 8.230 -0.156 0.000 0.432 311 L N -2.530 118.545 121.223 -0.246 0.000 2.201 311 L HA -0.451 nan 4.340 nan 0.000 0.212 311 L C 2.480 179.312 176.870 -0.063 0.000 1.105 311 L CA 2.985 57.649 54.840 -0.294 0.000 0.775 311 L CB -0.759 41.038 42.059 -0.436 0.000 0.913 311 L HN 0.273 8.351 8.230 -0.253 0.000 0.440 312 Q N -0.510 119.276 119.800 -0.023 0.000 2.137 312 Q HA -0.258 nan 4.340 nan 0.000 0.198 312 Q C 2.095 178.099 176.000 0.007 0.000 0.960 312 Q CA 2.920 58.740 55.803 0.029 0.000 0.847 312 Q CB 0.271 29.033 28.738 0.040 0.000 0.915 312 Q HN -0.017 8.123 8.270 -0.047 0.102 0.448 313 I N -0.413 120.142 120.570 -0.026 0.000 2.179 313 I HA -0.445 nan 4.170 nan 0.000 0.242 313 I C 1.697 177.797 176.117 -0.029 0.000 1.088 313 I CA 4.177 65.456 61.300 -0.036 0.000 1.357 313 I CB 0.354 38.321 38.000 -0.054 0.000 1.051 313 I HN -0.236 7.950 8.210 -0.039 0.000 0.409 314 T N -0.565 113.965 114.554 -0.040 0.000 2.737 314 T HA -0.146 nan 4.350 nan 0.000 0.265 314 T C 0.921 175.642 174.700 0.036 0.000 1.038 314 T CA 3.295 65.379 62.100 -0.026 0.000 1.144 314 T CB 0.232 69.054 68.868 -0.076 0.000 0.866 314 T HN 0.128 8.328 8.240 -0.066 0.000 0.434 315 G N 1.443 110.296 108.800 0.090 0.000 2.829 315 G HA2 -0.343 nan 3.960 nan 0.000 0.628 315 G HA3 -0.343 nan 3.960 nan 0.000 0.628 315 G C -1.835 173.139 174.900 0.123 0.000 1.412 315 G CA -0.431 44.736 45.100 0.113 0.000 0.864 315 G HN -0.507 7.834 8.290 0.084 0.000 0.544 316 H N 0.000 119.049 119.070 -0.035 0.000 2.539 316 H HA 0.000 nan 4.556 nan 0.000 0.296 316 H CA 0.000 55.916 56.048 -0.221 0.000 1.023 316 H CB 0.000 29.544 29.762 -0.364 0.000 1.292 316 H HN 0.000 8.371 8.280 0.152 0.000 0.496